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FIG. S1: Five the most stable isomers of Fe2O<sup>3</sup> with total spin S=4. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 8: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction paths on the (Fe2O3)<sup>3</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S5: The temperature dependence of adsorption free energy for NH<sup>3</sup> adsorption on (Fe2O3)<sup>n</sup> n=1-4 at 1 atm.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 5: (a) The energy profile for H² formation on the kite-like Fe₂O₃ cluster at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 10: Reaction barrier (∆G ‡ ) for NH<sup>3</sup> dehydrogenation and H<sup>2</sup> formation reactions on (Fe2O3)<sup>n</sup> (n = 1−4) clusters.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 2: The optimized geometries of NH<sup>3</sup> on (Fe2O3)<sup>n</sup> for n = 1−4; N−Fe distances (Å) are shown in parentheses along with the partial atomic charges on neighboring atoms. The total spin S of the clusters is shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S4: Five the most stable isomers of (Fe2O3)<sup>4</sup> with total spin S=20. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S3: Five the most stable isomers of (Fe2O3)<sup>3</sup> with total spin S=15. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 4: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> + → N ∗ + 3H∗ reaction path on the linear-type isomet of Fe2O<sup>3</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 6: (a) The energy profile for H<sup>2</sup> formation on the linear isomer of the Fe2O<sup>3</sup> cluster at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 7: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction paths on the (Fe2O3)<sup>2</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 9: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction path on the (Fe2O3)<sup>4</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 3: (a) The energy profile for NH<sup>3</sup> → NH<sup></sup> 2 + H<sup></sup> → NH<sup></sup> + 2H<sup></sup> → N * + 3H* reaction path on the kite-like isomer of Fe<sub>2</sub>O<sub>3</sub> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 1: The most stable structures of (Fe2O3)<sup>n</sup> clusters with n = 1 − 4. The total spin S and the binding energy Eb, of the clusters are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 2. Band filling dependence of light-induced magnetic moments in 5d transition metals. (a-b) Light-induced orbital δL^z (a) and spin δS^z (b) magnetic moments in relation to the band filling for the 5d transition metals of groups IV−XI. Light is circularly polarized in the xy-plane and the light frequency is set at...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 4. Anisotropy of light-induced magnetism in ferromagnetic transition metals. (a-b) Light-induced orbital δL<sup>z</sup> (a) and spin δS<sup>z</sup> (b) magnetic moments in relation to the lifetime broadening for ferromagnetic bcc Fe and hcp Co. Light is circularly polarized in the xy-plane (brown curves for bcc Fe...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
<span id="page-1-0"></span>FIG. 1. Map of light-induced magnetism in transition metals. (a-d) Light-induced orbital δL<sup>z</sup> (a, c) and spin δS<sup>z</sup> (b, d) magnetic moments in 3d (red circles), 4d (green squares) and 5d (blue triangles) transition metals of groups IV−XI. In all calculations light is consid...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 3. Reciprocal space anatomy of light-induced magnetism in nonmagnetic transition metals. (a-d) Band-resolved light-induced orbital δL⁽ᶻ⁾ (a, c) and spin δS⁽ᶻ⁾ (b, d) magnetic moments in hcp Hf (a-b) and fcc Pt (c-d) relatively to the Fermi energy level Eᴮ (dashed gray line). The horizontal dotted red lines at Eᴮ ±...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 5. Crystalline anisotropy of light-induced magnetism in nonmagnetic transition metals. (a-b) Light-induced orbital δL (a) and spin δS (c) magnetic moments in relation to the lifetime broadening for nonmagnetic hcp Re. The induced magnetic moments along the x-axis and along the z-axis are shown. Light is considered...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 8. (a-i) Cartesian components of the light-induced orbital δL<sup>z</sup> (a) and spin δS<sup>z</sup> (b) magnetic moments in relation to the band filling for the cases of ferromagnetic (a-c), non-relativistic (d-f), and antiferromagnetic (g-i) fcc Ni. Light is circularly polarized in the xy (pink line), yz (orang...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
Figure 3. Comparison of formation energy (Ef) of α-Al11Nd<sup>3</sup> with the other known convex-hull phases of binary Al-Nd system. They include the fcc α-Al (Fm3m), the Ni3Sn-type Al3Nd with D0<sup>19</sup> structure (P63/mmc), the Cu2Mg-type Al2Nd with C15 laves structure (Fd3m), the orthorhombic AlNd struc...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 6. Intrinsic ductility-brittleness of α-Al11Nd3. (a) Pugh's ratio (B/G); (b) Cauchy pressure (C<sup>p</sup>); (c) Poisson's ratio (v). As a reference, the data of cubic (cub.) Ni3Al-type [32] and hexagonal (hex.) Ni3Sn-type [32] Al3Nd, cubic Cu2Mg-type Al2Nd [32] and cubic CsCl-type AlNd [12] are also pl...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
FIG. 1. Backscattered electron (BSE) image of the casted Al-3wt%Nd alloy. The compounds with the white color is the eutectic α-Al11Nd³ phase.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 1. Microstructure of the as-casted Al-3wt%Nd alloy. (a) Optical image. (b) Backscattered electron (BSE) image. (c1-c2) Distributions of Al and Nd for the region indicated in the dashed box in b. (d) Rietveld refinement of XRD pattern of the bulk sample. (e1-e2) Crystal structures of α-Al and α-Al11Nd3. (f1-f2) M...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 8. Electronic band structure (BS) and density of states (DOSs) of α-Al11Nd3. (a1) BS along the high-symmetry points of the first Brillouin zone. (a2) Zoomed BS around the Fermi energy (EF). (b1) Total DOS (TDOS) and atom-resolved partial DOS (PDOS). (b2) Zoomed DOS at the low-density region. (c1-c2) Atom and o...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 8. Electronic band structure (BS) and density of states (DOSs) of α-Al11Nd<sup>3</sup>. (a1) BS along the high-symmetry points of the first Brillouin zone. (a2) Zoomed BS around the Fermi energy (EF). (b1) Total DOS (TDOS) and atom-resolved partial DOS (PDOS). (b2) Zoomed DOS at the low-density region. (c1-c2)...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 9. Topological analysis of charge density. (a1-b1) Atom arrangement on (1 0 0) and (0.5 0 0). (a2-b2) Charge density (CHG). (a3-b3) Charge density difference (CDD). (a4-b4) Electron localization function (ELF). (a5-b5) Laplacian of charge density (LAP). The grey lines and the open cycles represent the bond paths...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 2. Illustration of formation mechanism of the microstructure of the Al-3wt%Nd alloy.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 7. Local chemical environment (LCE) in α-Al11Nd³. (a1 a2) LCEs of Ndᴵ and Ndᴵᴵ. (b1-b4) LCEs of Alᴵ to Alᴵᴵ. (c) Distribution of bond length around distinct Nd and Al atoms. All Nd-Al bonds are longer than 3.1 Å, whereas all Al-Al bonds are shorter than 3.1 Å. The number in parentheses in the annotation represen...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 11. COHP and orbital-resolved COHP curves of chemical bonds around NdII. (a1−a5) The bonds between NdII and its surrounding Al atoms. (b1−b6) The bonds between different Al atoms around NdII. In both a and b, from left to right, the bond length increases gradually.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 10. COHP and orbital-resolved COHP curves of chemical bonds around Ndⁱ. (a1−a3) The bonds between Ndⁱ and its surrounding Al atoms. (b1−b5) The bonds between different Al atoms around Ndⁱ. In both a and b, from left to right, the bond length increases gradually.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure S2: Micro helium atom diffraction scans of an MoS<sup>2</sup> monolayer with intrinsic defect density taken along the principle ⟨10⟩ azimuth as a function of temperature. A clear inverse relationship between diffracted intensity and temperature is visible, the Debye-Waller factor, followed by the electron-phonon...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 3: 1D diffraction scans showing that the difference in monolayer-MoS<sup>2</sup> structure when placed directly onto SiO<sup>2</sup> (gray) versus when a few-layer hBN buffer is used between the monolayer and SiO<sup>2</sup> (red). Bulk MoS<sup>2</sup> and direct measurement of SiO<sup>2</sup> are included as re...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure S1: A 2D diffraction pattern taken on the surface of bulk MoS<sup>2</sup> from which the lattice constant is measured as 3.<sup>15</sup> <sup>±</sup> <sup>0</sup>.07˚A.	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 5: Log diffracted intensity as a function of temperature for monolayer MoS<sup>2</sup> on few-layer hBN on glass. In theory all diffraction orders should yield the same D-W, and therefore electron-phonon coupling, constants but the signal-to-noise ratios of each peak are a function of relative peak heights and i...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 4: A 2D diffraction pattern taken on monolayer-MoS2/hBN/SiO2, with the identified centres of the diffraction peaks shown as red dots. All of the lattice spacings between adjacent peaks were measured and averaged give a lattice constant 3.14±0.07˚A.	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 1: Reflection mode optical (top-left) and real-space SHeM (bottom) images of bulk MoS2, hBN/SiO2 and monolayer MoS2/hBN/SiO2 (Shaded intersection). A 2D micro diffraction measurement (top-right) was taken to identify diffraction conditions for the real space imaging. An obvious change in contrast can be seen as ...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 6: Helium atom micro-diffraction scans along a principle ⟨10⟩ azimuth of mechanically exfoliated monolayer MoS² flakes. Taking line cuts through the 2nd and 3rd order diffraction peaks shows that increasing defect density approximately linearly decreases diffracted intensity. Figure reproduced with permission fr...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 3: 1D diffraction scans showing that the difference in monolayer-MoS² structure when placed directly onto SiO² (gray) versus when a few-layer hBN buffer is used between the monolayer and SiO² (red). Bulk MoS² and direct measurement of SiO² are included as references for known ordered/disordered scattering, respe...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 11: SEM picture of hematite film made by dip coating of iron laurate precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 1*: XRD pattern of dip coated samples of precursor 4	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 2: SEM picture of one-layer (a) and two layers (b) hematite film made by dip coating of iron stearate precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 3: XRR patterns for samples of precursor 3 (a) and one (b) and two (c) layer samples of precursor 4, the red arrows in the insets indicate the increase of roughness of samples with higher decay.	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 8: XRD patterns for dip coated samples of stearic acid precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure7: Round shaped particles with a bigger particle size that can be found with samples of higher PEC performance	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 4*: XRD pattern of dip coated samples of precursor 3	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure10: XRD patterns for dip coated samples of lauric acid precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 6*: a. SEM Image of hematite film made of iron oleate precursor the green circles and orange rectangles indicate round shaped and worm-like shaped particles, respectively, b. Bare FTO substrate, c. SEM picture is showing worm like shaped (orange rectangle) and round shaped (green box) particles separately.	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Fig. 6 Electrical conductivity of BTO, BZTO, BTCO, and BZCT	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 8 Optical properties ofpure BTO and doped BaTiO<sup>3</sup> (a) absorption spectra; (b) loss function; (c) absorption spectrum in the region of 0-4.5 eV; (d) loss function in the region of 0-5 eV.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 3 Band structure of (a)BTO,(b)BZCT without Hubbard U and band structure of (c)BTO,(d)BZCT withHubbard U	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 4 The total and partial density of states of(a) BTO-TDOS, (b) BZCT-TDOS, (c) BZCT-PDOS.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 5 Double-well potentials of (a) pure BTO and (b) BZCT. The red dots are the total energy calculated by DFT and theblue line is from the phenomenological Landau model.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 1 Supercell lattice model of (a)BTO and (b)BZCT (light blue for barium atoms, orange spheres for titanium atoms, purple spheres for cobalt atoms, magenta spheres for zinc atoms, yellow spheres for oxygen atoms)	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 7 Optical properties ofpure BTO and doped BaTiO<sup>3</sup> (a) real part of the complex dielectric function; (b) the imaginary part of the complex dielectric function; (c) refractive index.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 2 (100)plane charge density plots of(a)BTO,(b)BZCT, and (c) (110)plane charge density plots of BZCT.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 1 The schem matic view o of cg-N cry ystal structu ure.	# One Pot Synthesis of Cubic Gauche Polymeric Nitrogen ### Abstract The long sought cubic gauche polymeric nitrogen (cg-N) consisting of N-N single bonds has been synthesized by a simple route using sodium azide as a precursor at ambient conditions. The recrystallization process was designed to expose cr...
Fig. 2 The Raman spectra of polymerized sodium azide (PSA) synthesized at 200 ~300 <sup>o</sup> C with a reaction time of 3 hours, where the fingerprint peak at 635 cm-1 for cg-N is detected. The vibron intensity of cg-N shows optimized synthesis temperature between 240~260 <sup>o</sup> C.	# One Pot Synthesis of Cubic Gauche Polymeric Nitrogen ### Abstract The long sought cubic gauche polymeric nitrogen (cg-N) consisting of N-N single bonds has been synthesized by a simple route using sodium azide as a precursor at ambient conditions. The recrystallization process was designed to expose cr...
Figure 3: Neutron scattering data taken in the [110] x [001] scattering plane of the 100 nm thick BiFeO3 thin film taken at a magnetic field of 10 T and a temperature of 150 K. Figure (a) and (b) show the RSMs around the � 1 2 1 2 1 2 �pc and � 1 2 1 2 1 2 ̅ �pc Bragg reflections, respectively. The black lines repr...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 2: Neutron scattering data of the magnetic field dependence of the two incommensurate magnetic Bragg peaks in a 100 nm thick BiFeO3 thin films. The linescans follow the black line shown in Fig. 1(a) and were measured at a temperature of 150 K in the magnetic field range from 0 T to 10 T, i.e. in (a) for an i...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 4: (a) Intensity of the pek maximum of the neuron scattering data as a function of magnetic field as shown in Fig. 2. The blue symbols indicate the data obtained for an increasing magnetic field and the red symbols present the data of a decreasing magnetic field. Note that the integrated intensity over both ...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 1: (a) and (c) Neutron scattering reciprocal space maps (RSMs) of the [110]-[001] plane of a 100 nm thick BiFeO<sup>3</sup> thin film grown on a (110)-oriented SrTiO3 substrate. The data were taken at 150 K and 0 T. The Bragg reflection at � 1 2 1 2 1 2 �pc corresponds to second order contamination from the ...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Fig. 1 - The schematic unit cell of (a) Mo2GaB<sup>2</sup> and (b) Mo2GaB compound.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 7- (a) Real part of dielectric constant, ε<sup>1</sup> (b) Imaginary part of dielectric constant, ε<sup>2</sup> (c) Reflectivity, R and (d) Loss function, (e) The coefficient of absorption, (α) (f) Refractive index, (n) of M2AB<sup>2</sup> (M = Mo, Ta, and A = Ga, Ge) for [100] electric field directions.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 3 – Band structure of (a) Mo2GaB2, (b) Mo2GeB2, (c) Ta2GaB2, and (d) Ta2GeB<sup>2</sup> compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 5 – The charge density mapping of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB<sup>2</sup> compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 4 – TDOS and PDOS of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB2 compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 2 – Phonon DOS and Phonon dispersion curves of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB² compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig.9. Temperature dependence of phonon modes frequency in ZrAs<sup>2</sup> (left panels) and the linewidth (right panels) for two excitation wavelengths: 473 nm and 633 nm. The red line is a fit of the expression (5) to the mode frequency change. At the right panels, blue line is a fit of the model where both anharmon...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 8. Temperature dependence of the Raman spectra measured with the 473 nm excitation for parallel configuration and = 45 (for the 633 nm excitation see the Supplement).	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.3. Room temperature Raman spectra for three different excitations (as measured). The continuous background is present with the dashed lines as reference levels for every plot. The green line is the fitted model of quasi-elastic scattering background using expression (3) to the 785 nm plot. The inset shows the t...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 1. Orthorhombic unit cell of ZrAs2.	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 6. Band structure of ZrAs<sup>2</sup> with a few allowed electronic transitions to/from intermediate states in the Raman process, which are shown with the vertical arrows: black - 785 nm excitation, red 633 nm, and blue 473 nm (a); Density of states (b); Details of the electronic bands close to the Fermi level (c)...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.S1. Polar plots of Raman intensity as a function of the angle between the b-axis of ZrAs2 crystal (it is also growth direction of needle-like crystals) and the incident light polarization vector i e ˆ for two configurations parallel i e ˆ \|\| e ˆ s and perpendicular i e ˆ ⊥ e ˆ s . Square symbol and red line cor...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.8. Temperature dependence of the Raman spectra measured with the 473 nm excitation for parallel configuration and = 45 (for the 633 nm excitation see the Supplement).	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
FIG. 12. Positron diffraction analysis of the kagome silicene model. (a,b) Total-reflection highenergy positron diffraction rocking curves of the Al(111)3×3-Si surface, acquired at room temperature with a 10 keV positron beam incident along the (a) [11¯2] and (b) [1¯10] directions.(c) Schematic of the structure model.	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 5. Positron diffraction analysis with the Al-embedded silicene model. (a,b) Total-reflection high-energy positron diffraction rocking curves of the Al(111)3×3-Si surface, acquired at room temperature with an 10 keV positron beam incident along the (a) [11¯2] and (b) [1¯10] directions. (c) Schematic of the model st...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 6. Si 2p core-level photoemission spectra of the Al(111)3×3-Si surface, taken at emission angles of (a,b) θ = 0◦ , (c)θ = 30◦ , and (d)θ = 60◦ . The spectra were acquired at room temperature with 150 eV photons. In (b-d), experimental spectra are dotted lines, while curve-fit spectra of the Si components are given...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 4. (a) A contour plot of the R-factor with respect to z positions of one (z<sup>7</sup> in Fig. 2) and the other Si atoms (z1,z2,z3,z4,z5,z6,z<sup>8</sup> in Fig. 2) in the Si honeycomb lattice layer on Al(111). (b) Total-reflection high-energy positron diffraction rocking curves for the Al(111)3×3-Si surface, acq...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 9. Al 2p core-level photoemission spectra of the Al(111)3×3-Si surface, acquired at emission angles (a,b) θ = 0◦ , (c)θ = 30◦ , and (d)θ = 60◦ . The spectra were acquired at room temperature with an incident photon energy of hν=123 eV. In (a,c,d), red and black solid curves correspond to the Al(111)3×3-Si and the ...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 10. Calculated band structure of the Al-embedded silicene model on Al(111). (a) Total band diagrams, including both surface and substrate contributions. (b) Band diagram of the Al(111) substrate. (c) Band diagram of a Al-embedded silicene surface layer at a Si coverage of 7/9 ML. Both band structures were unfolded...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 1. Low-energy electron diffraction patterns acquired with 88.2 eV electrons. (a) A pristine Al(111) surface, and (b) the Al(111)3×3-Si surface[22], .	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 11. Electronic structure of a free-standing layer of Al-embedded silicene. Optimized structure model: (a) top and (b) side views. Silicon and aluminum atoms are shown as red and gray circles, respectively. A unit cell for the calculations is depicted in the figure. (c) Calculated band structure of the free-standin...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 7. Simulations of Si 2p core-level photoemission spectra of surface layers on Al(111). (a) The flat silicene model, and the Al-embedded silicene model for (b) θ = 0◦, (c) θ = 30◦, and (d) θ = 60◦. In (a), the simulated component spectrum is depicted in black (red). The model structure is depicted in the inset. In ...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 8. Structural models of Al-embedded silicene layers with Si coverages of (a) 7/9 ML, (b-d) 6/9 ML, and (e-h) 5/9 ML. Black circles indicate Si atoms used for calculating the Si 2p3/<sup>2</sup> binding energies, while the red circles in (a) indicate example positions of nearest-neighbor atoms in the surface layer.	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
Figure 1.5 Flexoelectric voltage generated in the cantilever around its resonance frequency.	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure 1.6 Effective flexoelectric coefficient for cantilevers with different widths. e growth in the effective flexoelectric coefficient is theoretically expected, as the interplay between the tensorial components depend on the width of the cantilever. e figure shows the asymptotical limits for the extreme cases o...	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
∂z μeff,<sup>n</sup> = −ν · μ11 + μ12(1 − ν) 1 − ν μeff,<sup>w</sup> <sup>=</sup> μ11 · <sup>ν</sup> ∂z ν − <sup>1</sup> <sup>+</sup>μ12	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure 1.2 SEM images of fabricated cantilevers. a) Cantilever with a length of 20 µm and a width of 5 µm. b) Cantilever with a length of 20 µm and a width of 50 µm.	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Direct flexoelectricity in a mechanical structure [\(Figure 1.1b](#page-1-1))	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure D.2: PeakForce QNM maps of the CB-silicone films reveal that the near-surface CB morphology is uniform for all examined CB contents (7/9/11 vol% CB, unstretched, 20x20 µm² scans, panels a-c). The impact of uniaxial strain on CB particle distance and orientation is not readily discernible via qualitative inspecti...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 7: PeakForce QNM maps of the CB-silicone films reveal that the near-surface CB morphology is uniform for all examined CB contents (7/9/11 vol% CB, unstretched, 20x20 µm² scans, panels a-c). The impact of uniaxial strain on CB particle distance and orientation is not readily discernible via qualitative inspection...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 1: To study anisotropy of CB-filled silicone films generated by doctor blade coating, samples were prepared and characterized parallel and perpendicular to the coating direction. a) film with tensile specimens cut from near the edges and example of measuring grid (spacing 3 – 4 cm) for electrical four-point meas...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 3: Dissipation data from PeakForce QNM measurements for specimens with 7 vol% CB in the unstretched state and at 40 % strain (parallel and perpendicular to the coating direction) are converted to 8-bit grayscale images and segmented by gray value thresholding using the MaxEntropy algorithm implemented in Fiji....	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure B.2: Unshifted stress-strain curves of uniaxial tensile tests (22 °C ± 1 K, 30 ± 15 % r.h.), cycle 4 (load to ϵmax = 40 %), for 11 vol% CB and stretch parallel or perpendicular to the coating direction, respectively. The expressions 'left', 'right', 'start' and 'end' refer to the positions on the film from which...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 4: Electrical four‐point probe measurements (22°C ± 1 K, 26 ± 19 % r.h.) reveal that cured, unstrained CB‐silicone films produced by doctor blade coating (7/9/11 vol% CB, gaps 60/350 µm, blade speeds 5 – 400 mm/s) are slightly less conductive in the coating direction that perpendicular to it. Shown in the figure...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure D.4: Frequency densities of PeakForce QNM signals for unstretched films (7/9/11 vol% CB) as well as 7 vol% CB samples stretched 40 % parallel and perpendicular to the coating direction, respectively (2 – 4 scans of 10x10 µm² per material state). Scans of the unstretched 7 vol% CB‐film and one scan on the 7 vol% ...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure D.1: Visualization of PeakForce QNM signals as derived from force‐distance curves (deflection force of the cantilever as a function of vertical tip displacement) by the real‐time analysis during the measurement. The reference point of the vertical tip displacement (zero point) is the lowest position, i.e., when ...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure C.1: To assess the CB-silicone films as a potential sensor material, piezoresistive sensitivity was quantified by differentating the trend lines of the reversible resistance increase in Fig. [6b](#page-13-0)-f with respect to strain (equivalent to the gauge factor) parallel and perpendicular to the coating direc...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure B.1: Examples of raw data of uniaxial tensile tests (load-unload cycles to strain plateaus ϵmax = 0/10/20/30/40 %, 10⁻² s⁻¹ strain rate, 20 min hold time at each strain level, 22°C ± 1 K, 30 ± 15 % r.h.) with in-situ electrical two-point measurement at room temperature: electrical resistance, R, and tensile fo...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...

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FIG. S1: Five the most stable isomers of Fe2O<sup>3</sup> with total spin S=4. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 8: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction paths on the (Fe2O3)<sup>3</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S5: The temperature dependence of adsorption free energy for NH<sup>3</sup> adsorption on (Fe2O3)<sup>n</sup> n=1-4 at 1 atm.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 5: (a) The energy profile for H² formation on the kite-like Fe₂O₃ cluster at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 10: Reaction barrier (∆G ‡ ) for NH<sup>3</sup> dehydrogenation and H<sup>2</sup> formation reactions on (Fe2O3)<sup>n</sup> (n = 1−4) clusters.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 2: The optimized geometries of NH<sup>3</sup> on (Fe2O3)<sup>n</sup> for n = 1−4; N−Fe distances (Å) are shown in parentheses along with the partial atomic charges on neighboring atoms. The total spin S of the clusters is shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S4: Five the most stable isomers of (Fe2O3)<sup>4</sup> with total spin S=20. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. S3: Five the most stable isomers of (Fe2O3)<sup>3</sup> with total spin S=15. The binding energies, Eb, are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 4: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> + → N ∗ + 3H∗ reaction path on the linear-type isomet of Fe2O<sup>3</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 6: (a) The energy profile for H<sup>2</sup> formation on the linear isomer of the Fe2O<sup>3</sup> cluster at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 7: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction paths on the (Fe2O3)<sup>2</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 9: (a) The energy profile for NH∗ <sup>3</sup> → NH<sup>∗</sup> 2 + H<sup>∗</sup> → NH<sup>∗</sup> + 2H<sup>∗</sup> → N ∗ + 3H∗ and H<sup>2</sup> formation reaction path on the (Fe2O3)<sup>4</sup> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 3: (a) The energy profile for NH<sup>3</sup> → NH<sup></sup> 2 + H<sup></sup> → NH<sup></sup> + 2H<sup></sup> → N * + 3H* reaction path on the kite-like isomer of Fe<sub>2</sub>O<sub>3</sub> at T=298.15 K. (b) Geometries of the optimized equilibrium and transition states along the reaction path.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 1: The most stable structures of (Fe2O3)<sup>n</sup> clusters with n = 1 − 4. The total spin S and the binding energy Eb, of the clusters are shown in inserts.	## Theoretical design of nanocatalysts based on (Fe2O3)<sup>n</sup> clusters for hydrogen production from ammonia The catalytic activities of high-spin small Fe(III) oxides have been investigated for efficient hydrogen production through ammonia decomposition, using the Artificial Force Induced Reaction ...
FIG. 2. Band filling dependence of light-induced magnetic moments in 5d transition metals. (a-b) Light-induced orbital δL^z (a) and spin δS^z (b) magnetic moments in relation to the band filling for the 5d transition metals of groups IV−XI. Light is circularly polarized in the xy-plane and the light frequency is set at...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 4. Anisotropy of light-induced magnetism in ferromagnetic transition metals. (a-b) Light-induced orbital δL<sup>z</sup> (a) and spin δS<sup>z</sup> (b) magnetic moments in relation to the lifetime broadening for ferromagnetic bcc Fe and hcp Co. Light is circularly polarized in the xy-plane (brown curves for bcc Fe...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
<span id="page-1-0"></span>FIG. 1. Map of light-induced magnetism in transition metals. (a-d) Light-induced orbital δL<sup>z</sup> (a, c) and spin δS<sup>z</sup> (b, d) magnetic moments in 3d (red circles), 4d (green squares) and 5d (blue triangles) transition metals of groups IV−XI. In all calculations light is consid...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 3. Reciprocal space anatomy of light-induced magnetism in nonmagnetic transition metals. (a-d) Band-resolved light-induced orbital δL⁽ᶻ⁾ (a, c) and spin δS⁽ᶻ⁾ (b, d) magnetic moments in hcp Hf (a-b) and fcc Pt (c-d) relatively to the Fermi energy level Eᴮ (dashed gray line). The horizontal dotted red lines at Eᴮ ±...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 5. Crystalline anisotropy of light-induced magnetism in nonmagnetic transition metals. (a-b) Light-induced orbital δL (a) and spin δS (c) magnetic moments in relation to the lifetime broadening for nonmagnetic hcp Re. The induced magnetic moments along the x-axis and along the z-axis are shown. Light is considered...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
FIG. 8. (a-i) Cartesian components of the light-induced orbital δL<sup>z</sup> (a) and spin δS<sup>z</sup> (b) magnetic moments in relation to the band filling for the cases of ferromagnetic (a-c), non-relativistic (d-f), and antiferromagnetic (g-i) fcc Ni. Light is circularly polarized in the xy (pink line), yz (orang...	# Light-induced Orbital and Spin Magnetism in 3d, 4d, and 5d Transition Metals Understanding the coherent interplay of light with the magnetization in metals has been a long-standing problem in ultrafast magnetism. While it is known that when laser light acts on a metal it can induce magnetization via the proce...
Figure 3. Comparison of formation energy (Ef) of α-Al11Nd<sup>3</sup> with the other known convex-hull phases of binary Al-Nd system. They include the fcc α-Al (Fm3m), the Ni3Sn-type Al3Nd with D0<sup>19</sup> structure (P63/mmc), the Cu2Mg-type Al2Nd with C15 laves structure (Fd3m), the orthorhombic AlNd struc...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 6. Intrinsic ductility-brittleness of α-Al11Nd3. (a) Pugh's ratio (B/G); (b) Cauchy pressure (C<sup>p</sup>); (c) Poisson's ratio (v). As a reference, the data of cubic (cub.) Ni3Al-type [32] and hexagonal (hex.) Ni3Sn-type [32] Al3Nd, cubic Cu2Mg-type Al2Nd [32] and cubic CsCl-type AlNd [12] are also pl...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
FIG. 1. Backscattered electron (BSE) image of the casted Al-3wt%Nd alloy. The compounds with the white color is the eutectic α-Al11Nd³ phase.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 1. Microstructure of the as-casted Al-3wt%Nd alloy. (a) Optical image. (b) Backscattered electron (BSE) image. (c1-c2) Distributions of Al and Nd for the region indicated in the dashed box in b. (d) Rietveld refinement of XRD pattern of the bulk sample. (e1-e2) Crystal structures of α-Al and α-Al11Nd3. (f1-f2) M...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 8. Electronic band structure (BS) and density of states (DOSs) of α-Al11Nd3. (a1) BS along the high-symmetry points of the first Brillouin zone. (a2) Zoomed BS around the Fermi energy (EF). (b1) Total DOS (TDOS) and atom-resolved partial DOS (PDOS). (b2) Zoomed DOS at the low-density region. (c1-c2) Atom and o...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 8. Electronic band structure (BS) and density of states (DOSs) of α-Al11Nd<sup>3</sup>. (a1) BS along the high-symmetry points of the first Brillouin zone. (a2) Zoomed BS around the Fermi energy (EF). (b1) Total DOS (TDOS) and atom-resolved partial DOS (PDOS). (b2) Zoomed DOS at the low-density region. (c1-c2)...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 9. Topological analysis of charge density. (a1-b1) Atom arrangement on (1 0 0) and (0.5 0 0). (a2-b2) Charge density (CHG). (a3-b3) Charge density difference (CDD). (a4-b4) Electron localization function (ELF). (a5-b5) Laplacian of charge density (LAP). The grey lines and the open cycles represent the bond paths...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 2. Illustration of formation mechanism of the microstructure of the Al-3wt%Nd alloy.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 7. Local chemical environment (LCE) in α-Al11Nd³. (a1 a2) LCEs of Ndᴵ and Ndᴵᴵ. (b1-b4) LCEs of Alᴵ to Alᴵᴵ. (c) Distribution of bond length around distinct Nd and Al atoms. All Nd-Al bonds are longer than 3.1 Å, whereas all Al-Al bonds are shorter than 3.1 Å. The number in parentheses in the annotation represen...	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 11. COHP and orbital-resolved COHP curves of chemical bonds around NdII. (a1−a5) The bonds between NdII and its surrounding Al atoms. (b1−b6) The bonds between different Al atoms around NdII. In both a and b, from left to right, the bond length increases gradually.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure 10. COHP and orbital-resolved COHP curves of chemical bonds around Ndⁱ. (a1−a3) The bonds between Ndⁱ and its surrounding Al atoms. (b1−b5) The bonds between different Al atoms around Ndⁱ. In both a and b, from left to right, the bond length increases gradually.	# Deformability, inherent mechanical properties and chemical bonding of Al11Nd<sup>3</sup> in Al-Nd target material Microstructure uniformity of the Al-Nd target materials with Al11Nd<sup>3</sup> significantly affects the performance of the fabricated film, which is widely used as wiring material in large-size t...
Figure S2: Micro helium atom diffraction scans of an MoS<sup>2</sup> monolayer with intrinsic defect density taken along the principle ⟨10⟩ azimuth as a function of temperature. A clear inverse relationship between diffracted intensity and temperature is visible, the Debye-Waller factor, followed by the electron-phonon...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 3: 1D diffraction scans showing that the difference in monolayer-MoS<sup>2</sup> structure when placed directly onto SiO<sup>2</sup> (gray) versus when a few-layer hBN buffer is used between the monolayer and SiO<sup>2</sup> (red). Bulk MoS<sup>2</sup> and direct measurement of SiO<sup>2</sup> are included as re...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure S1: A 2D diffraction pattern taken on the surface of bulk MoS<sup>2</sup> from which the lattice constant is measured as 3.<sup>15</sup> <sup>±</sup> <sup>0</sup>.07˚A.	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 5: Log diffracted intensity as a function of temperature for monolayer MoS<sup>2</sup> on few-layer hBN on glass. In theory all diffraction orders should yield the same D-W, and therefore electron-phonon coupling, constants but the signal-to-noise ratios of each peak are a function of relative peak heights and i...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 4: A 2D diffraction pattern taken on monolayer-MoS2/hBN/SiO2, with the identified centres of the diffraction peaks shown as red dots. All of the lattice spacings between adjacent peaks were measured and averaged give a lattice constant 3.14±0.07˚A.	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 1: Reflection mode optical (top-left) and real-space SHeM (bottom) images of bulk MoS2, hBN/SiO2 and monolayer MoS2/hBN/SiO2 (Shaded intersection). A 2D micro diffraction measurement (top-right) was taken to identify diffraction conditions for the real space imaging. An obvious change in contrast can be seen as ...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 6: Helium atom micro-diffraction scans along a principle ⟨10⟩ azimuth of mechanically exfoliated monolayer MoS² flakes. Taking line cuts through the 2nd and 3rd order diffraction peaks shows that increasing defect density approximately linearly decreases diffracted intensity. Figure reproduced with permission fr...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 3: 1D diffraction scans showing that the difference in monolayer-MoS² structure when placed directly onto SiO² (gray) versus when a few-layer hBN buffer is used between the monolayer and SiO² (red). Bulk MoS² and direct measurement of SiO² are included as references for known ordered/disordered scattering, respe...	# Helium atom micro-diffraction as a characterisation tool for 2D materials ## Abstract We present helium atom micro-diffraction as an ideal technique for characterization of 2D materials due to its ultimate surface sensitivity combined with sub-micron spatial resolution. Thermal energy neutral helium scatters fro...
Figure 11: SEM picture of hematite film made by dip coating of iron laurate precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 1*: XRD pattern of dip coated samples of precursor 4	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 2: SEM picture of one-layer (a) and two layers (b) hematite film made by dip coating of iron stearate precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 3: XRR patterns for samples of precursor 3 (a) and one (b) and two (c) layer samples of precursor 4, the red arrows in the insets indicate the increase of roughness of samples with higher decay.	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 8: XRD patterns for dip coated samples of stearic acid precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure7: Round shaped particles with a bigger particle size that can be found with samples of higher PEC performance	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 4*: XRD pattern of dip coated samples of precursor 3	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure10: XRD patterns for dip coated samples of lauric acid precursor	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Figure 6*: a. SEM Image of hematite film made of iron oleate precursor the green circles and orange rectangles indicate round shaped and worm-like shaped particles, respectively, b. Bare FTO substrate, c. SEM picture is showing worm like shaped (orange rectangle) and round shaped (green box) particles separately.	# X-ray reflectometric studies of nanoparticulate hematite films to decouple the rough and smooth behaviors of it and crystallographic and morphological properties concerning fatty acid chain length ## Abstract In this study, the use of X-Ray reflectometry technique signifies the types of rough and smooth ...
Fig. 6 Electrical conductivity of BTO, BZTO, BTCO, and BZCT	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 8 Optical properties ofpure BTO and doped BaTiO<sup>3</sup> (a) absorption spectra; (b) loss function; (c) absorption spectrum in the region of 0-4.5 eV; (d) loss function in the region of 0-5 eV.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 3 Band structure of (a)BTO,(b)BZCT without Hubbard U and band structure of (c)BTO,(d)BZCT withHubbard U	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 4 The total and partial density of states of(a) BTO-TDOS, (b) BZCT-TDOS, (c) BZCT-PDOS.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 5 Double-well potentials of (a) pure BTO and (b) BZCT. The red dots are the total energy calculated by DFT and theblue line is from the phenomenological Landau model.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 1 Supercell lattice model of (a)BTO and (b)BZCT (light blue for barium atoms, orange spheres for titanium atoms, purple spheres for cobalt atoms, magenta spheres for zinc atoms, yellow spheres for oxygen atoms)	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 7 Optical properties ofpure BTO and doped BaTiO<sup>3</sup> (a) real part of the complex dielectric function; (b) the imaginary part of the complex dielectric function; (c) refractive index.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 2 (100)plane charge density plots of(a)BTO,(b)BZCT, and (c) (110)plane charge density plots of BZCT.	# Theoretical Investigation of (Zn, Co) co-Doped BaTiO<sup>3</sup> for Advanced Energy and Photonic Applications ## 550025, Guizhou, China ## SAR 999077, China Abstract: In light of recent advancements in energy technology, there is an urgent need for lead-free barium titanate (BTO) -based materials t...
Fig. 1 The schem matic view o of cg-N cry ystal structu ure.	# One Pot Synthesis of Cubic Gauche Polymeric Nitrogen ### Abstract The long sought cubic gauche polymeric nitrogen (cg-N) consisting of N-N single bonds has been synthesized by a simple route using sodium azide as a precursor at ambient conditions. The recrystallization process was designed to expose cr...
Fig. 2 The Raman spectra of polymerized sodium azide (PSA) synthesized at 200 ~300 <sup>o</sup> C with a reaction time of 3 hours, where the fingerprint peak at 635 cm-1 for cg-N is detected. The vibron intensity of cg-N shows optimized synthesis temperature between 240~260 <sup>o</sup> C.	# One Pot Synthesis of Cubic Gauche Polymeric Nitrogen ### Abstract The long sought cubic gauche polymeric nitrogen (cg-N) consisting of N-N single bonds has been synthesized by a simple route using sodium azide as a precursor at ambient conditions. The recrystallization process was designed to expose cr...
Figure 3: Neutron scattering data taken in the [110] x [001] scattering plane of the 100 nm thick BiFeO3 thin film taken at a magnetic field of 10 T and a temperature of 150 K. Figure (a) and (b) show the RSMs around the � 1 2 1 2 1 2 �pc and � 1 2 1 2 1 2 ̅ �pc Bragg reflections, respectively. The black lines repr...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 2: Neutron scattering data of the magnetic field dependence of the two incommensurate magnetic Bragg peaks in a 100 nm thick BiFeO3 thin films. The linescans follow the black line shown in Fig. 1(a) and were measured at a temperature of 150 K in the magnetic field range from 0 T to 10 T, i.e. in (a) for an i...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 4: (a) Intensity of the pek maximum of the neuron scattering data as a function of magnetic field as shown in Fig. 2. The blue symbols indicate the data obtained for an increasing magnetic field and the red symbols present the data of a decreasing magnetic field. Note that the integrated intensity over both ...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Figure 1: (a) and (c) Neutron scattering reciprocal space maps (RSMs) of the [110]-[001] plane of a 100 nm thick BiFeO<sup>3</sup> thin film grown on a (110)-oriented SrTiO3 substrate. The data were taken at 150 K and 0 T. The Bragg reflection at � 1 2 1 2 1 2 �pc corresponds to second order contamination from the ...	# Continuous Collapse of the Spin Cycloid in BiFeO3 Thin Films under an Applied Magnetic Field probed by Neutron Scattering *<sup>1</sup> School of Physics, The University of New South Wales, NSW 2052, Australia 2 Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. Ningbo ...
Fig. 1 - The schematic unit cell of (a) Mo2GaB<sup>2</sup> and (b) Mo2GaB compound.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 7- (a) Real part of dielectric constant, ε<sup>1</sup> (b) Imaginary part of dielectric constant, ε<sup>2</sup> (c) Reflectivity, R and (d) Loss function, (e) The coefficient of absorption, (α) (f) Refractive index, (n) of M2AB<sup>2</sup> (M = Mo, Ta, and A = Ga, Ge) for [100] electric field directions.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 3 – Band structure of (a) Mo2GaB2, (b) Mo2GeB2, (c) Ta2GaB2, and (d) Ta2GeB<sup>2</sup> compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 5 – The charge density mapping of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB<sup>2</sup> compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 4 – TDOS and PDOS of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB2 compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig. 2 – Phonon DOS and Phonon dispersion curves of (a) Mo2GaB2, (b) Mo2GeB2, (c)Ta2GaB2, and (d)Ta2GeB² compounds.	# Exploration of new 212 MAB phases: M2AB2 (M=Mo, Ta; A=Ga, Ge) via DFT calculations #### Abstract The recently developed MAB phases, an extension of the MAX phase, have sparked interest in research among scientists because of their better thermo-mechanical properties. In this paper, we have explored four...
Fig.9. Temperature dependence of phonon modes frequency in ZrAs<sup>2</sup> (left panels) and the linewidth (right panels) for two excitation wavelengths: 473 nm and 633 nm. The red line is a fit of the expression (5) to the mode frequency change. At the right panels, blue line is a fit of the model where both anharmon...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 8. Temperature dependence of the Raman spectra measured with the 473 nm excitation for parallel configuration and = 45 (for the 633 nm excitation see the Supplement).	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.3. Room temperature Raman spectra for three different excitations (as measured). The continuous background is present with the dashed lines as reference levels for every plot. The green line is the fitted model of quasi-elastic scattering background using expression (3) to the 785 nm plot. The inset shows the t...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 1. Orthorhombic unit cell of ZrAs2.	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig. 6. Band structure of ZrAs<sup>2</sup> with a few allowed electronic transitions to/from intermediate states in the Raman process, which are shown with the vertical arrows: black - 785 nm excitation, red 633 nm, and blue 473 nm (a); Density of states (b); Details of the electronic bands close to the Fermi level (c)...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.S1. Polar plots of Raman intensity as a function of the angle between the b-axis of ZrAs2 crystal (it is also growth direction of needle-like crystals) and the incident light polarization vector i e ˆ for two configurations parallel i e ˆ \|\| e ˆ s and perpendicular i e ˆ ⊥ e ˆ s . Square symbol and red line cor...	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
Fig.8. Temperature dependence of the Raman spectra measured with the 473 nm excitation for parallel configuration and = 45 (for the 633 nm excitation see the Supplement).	# Temperature and excitation energy dependence of Raman scattering in nodal line semimetal ZrAs<sup>2</sup> 1 Faculty of Physics, Warsaw University of Technology, Koszykowa 75, PL- 00-662, Warsaw, Poland 2 *International Research Centre MagTop, Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32...
FIG. 12. Positron diffraction analysis of the kagome silicene model. (a,b) Total-reflection highenergy positron diffraction rocking curves of the Al(111)3×3-Si surface, acquired at room temperature with a 10 keV positron beam incident along the (a) [11¯2] and (b) [1¯10] directions.(c) Schematic of the structure model.	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 5. Positron diffraction analysis with the Al-embedded silicene model. (a,b) Total-reflection high-energy positron diffraction rocking curves of the Al(111)3×3-Si surface, acquired at room temperature with an 10 keV positron beam incident along the (a) [11¯2] and (b) [1¯10] directions. (c) Schematic of the model st...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 6. Si 2p core-level photoemission spectra of the Al(111)3×3-Si surface, taken at emission angles of (a,b) θ = 0◦ , (c)θ = 30◦ , and (d)θ = 60◦ . The spectra were acquired at room temperature with 150 eV photons. In (b-d), experimental spectra are dotted lines, while curve-fit spectra of the Si components are given...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 4. (a) A contour plot of the R-factor with respect to z positions of one (z<sup>7</sup> in Fig. 2) and the other Si atoms (z1,z2,z3,z4,z5,z6,z<sup>8</sup> in Fig. 2) in the Si honeycomb lattice layer on Al(111). (b) Total-reflection high-energy positron diffraction rocking curves for the Al(111)3×3-Si surface, acq...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 9. Al 2p core-level photoemission spectra of the Al(111)3×3-Si surface, acquired at emission angles (a,b) θ = 0◦ , (c)θ = 30◦ , and (d)θ = 60◦ . The spectra were acquired at room temperature with an incident photon energy of hν=123 eV. In (a,c,d), red and black solid curves correspond to the Al(111)3×3-Si and the ...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 10. Calculated band structure of the Al-embedded silicene model on Al(111). (a) Total band diagrams, including both surface and substrate contributions. (b) Band diagram of the Al(111) substrate. (c) Band diagram of a Al-embedded silicene surface layer at a Si coverage of 7/9 ML. Both band structures were unfolded...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 1. Low-energy electron diffraction patterns acquired with 88.2 eV electrons. (a) A pristine Al(111) surface, and (b) the Al(111)3×3-Si surface[22], .	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 11. Electronic structure of a free-standing layer of Al-embedded silicene. Optimized structure model: (a) top and (b) side views. Silicon and aluminum atoms are shown as red and gray circles, respectively. A unit cell for the calculations is depicted in the figure. (c) Calculated band structure of the free-standin...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 7. Simulations of Si 2p core-level photoemission spectra of surface layers on Al(111). (a) The flat silicene model, and the Al-embedded silicene model for (b) θ = 0◦, (c) θ = 30◦, and (d) θ = 60◦. In (a), the simulated component spectrum is depicted in black (red). The model structure is depicted in the inset. In ...	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
FIG. 8. Structural models of Al-embedded silicene layers with Si coverages of (a) 7/9 ML, (b-d) 6/9 ML, and (e-h) 5/9 ML. Black circles indicate Si atoms used for calculating the Si 2p3/<sup>2</sup> binding energies, while the red circles in (a) indicate example positions of nearest-neighbor atoms in the surface layer.	# Surface structure of the 3×3-Si phase on Al(111), studied by the multiple usages of positron diffraction and core-level photoemission spectroscopy Chi-Cheng Lee,<sup>5</sup> Kazuyoshi Yoshimi,<sup>1</sup> Taisuke Ozaki,<sup>1</sup> Takeru Nakashima,<sup>6</sup> Yasunobu Ando,<sup>6</sup> Hiroaki Aoyama,<sup>7</sup>...
Figure 1.5 Flexoelectric voltage generated in the cantilever around its resonance frequency.	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure 1.6 Effective flexoelectric coefficient for cantilevers with different widths. e growth in the effective flexoelectric coefficient is theoretically expected, as the interplay between the tensorial components depend on the width of the cantilever. e figure shows the asymptotical limits for the extreme cases o...	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
∂z μeff,<sup>n</sup> = −ν · μ11 + μ12(1 − ν) 1 − ν μeff,<sup>w</sup> <sup>=</sup> μ11 · <sup>ν</sup> ∂z ν − <sup>1</sup> <sup>+</sup>μ12	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure 1.2 SEM images of fabricated cantilevers. a) Cantilever with a length of 20 µm and a width of 5 µm. b) Cantilever with a length of 20 µm and a width of 50 µm.	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Direct flexoelectricity in a mechanical structure [\(Figure 1.1b](#page-1-1))	# Measuring direct flexoelectricity at the nanoscale #### 1.1 Abstract Flexoelectricity is a property of all dielectric materials, where inhomogeneous strain induces electrical polarization. is effect becomes particularly prominent at the nanoscale where larger strain gradients can be obtained. While flexoelect...
Figure D.2: PeakForce QNM maps of the CB-silicone films reveal that the near-surface CB morphology is uniform for all examined CB contents (7/9/11 vol% CB, unstretched, 20x20 µm² scans, panels a-c). The impact of uniaxial strain on CB particle distance and orientation is not readily discernible via qualitative inspecti...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 7: PeakForce QNM maps of the CB-silicone films reveal that the near-surface CB morphology is uniform for all examined CB contents (7/9/11 vol% CB, unstretched, 20x20 µm² scans, panels a-c). The impact of uniaxial strain on CB particle distance and orientation is not readily discernible via qualitative inspection...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 1: To study anisotropy of CB-filled silicone films generated by doctor blade coating, samples were prepared and characterized parallel and perpendicular to the coating direction. a) film with tensile specimens cut from near the edges and example of measuring grid (spacing 3 – 4 cm) for electrical four-point meas...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 3: Dissipation data from PeakForce QNM measurements for specimens with 7 vol% CB in the unstretched state and at 40 % strain (parallel and perpendicular to the coating direction) are converted to 8-bit grayscale images and segmented by gray value thresholding using the MaxEntropy algorithm implemented in Fiji....	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure B.2: Unshifted stress-strain curves of uniaxial tensile tests (22 °C ± 1 K, 30 ± 15 % r.h.), cycle 4 (load to ϵmax = 40 %), for 11 vol% CB and stretch parallel or perpendicular to the coating direction, respectively. The expressions 'left', 'right', 'start' and 'end' refer to the positions on the film from which...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure 4: Electrical four‐point probe measurements (22°C ± 1 K, 26 ± 19 % r.h.) reveal that cured, unstrained CB‐silicone films produced by doctor blade coating (7/9/11 vol% CB, gaps 60/350 µm, blade speeds 5 – 400 mm/s) are slightly less conductive in the coating direction that perpendicular to it. Shown in the figure...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure D.4: Frequency densities of PeakForce QNM signals for unstretched films (7/9/11 vol% CB) as well as 7 vol% CB samples stretched 40 % parallel and perpendicular to the coating direction, respectively (2 – 4 scans of 10x10 µm² per material state). Scans of the unstretched 7 vol% CB‐film and one scan on the 7 vol% ...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure D.1: Visualization of PeakForce QNM signals as derived from force‐distance curves (deflection force of the cantilever as a function of vertical tip displacement) by the real‐time analysis during the measurement. The reference point of the vertical tip displacement (zero point) is the lowest position, i.e., when ...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure C.1: To assess the CB-silicone films as a potential sensor material, piezoresistive sensitivity was quantified by differentating the trend lines of the reversible resistance increase in Fig. [6b](#page-13-0)-f with respect to strain (equivalent to the gauge factor) parallel and perpendicular to the coating direc...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...
Figure B.1: Examples of raw data of uniaxial tensile tests (load-unload cycles to strain plateaus ϵmax = 0/10/20/30/40 %, 10⁻² s⁻¹ strain rate, 20 min hold time at each strain level, 22°C ± 1 K, 30 ± 15 % r.h.) with in-situ electrical two-point measurement at room temperature: electrical resistance, R, and tensile fo...	# Flow-induced anisotropy in a carbon black-filled silicone elastomer: electromechanical properties and structure # Abstract Carbon black (CB)-elastomers can serve as low-cost, highly deformable sensor materials, but hardly any work exists on their structure-property relationships. We report on f...