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Oxygen vacancies in strained SrTiO$_{3}$ thin films: formation enthalpy
and manipulation: We report the enthalpy of oxygen vacancy formation in thin films of
electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We
demonstrate that both compressive and tensile strain decrease this energy at a
very ... | cond-mat_mtrl-sci |
Water adsorption on the P-rich GaP(100) surface: Optical spectroscopy
from first principles: The contact of water with semiconductors typically changes its surface
electronic structure by oxidation or corrosion processes. A detailed knowledge
- or even control of - the surface structure is highly desirable, as it imp... | cond-mat_mtrl-sci |
Chemical and nuclear catalysis driven by localized anharmonic vibrations: In many-body nonlinear systems with sufficient anharmonicity, a special kind
of lattice vibrations, namely, Localized Anharmonic Vibrations (LAV) can be
excited either thermally or by external triggering, in which the amplitude of
atomic oscillat... | cond-mat_mtrl-sci |
Particle-hole cumulant approach for inelastic losses in x-ray spectra: Inelastic losses in core level x-ray spectra arise from many-body
excitations, leading to broadening and damping as well as satellite peaks in
x-ray photoemission (XPS) and x-ray absorption (XAS) spectra. Here we present a
practical approach for cal... | cond-mat_mtrl-sci |
The spontaneous exchange bias effect in La2-xCaxCoMnO6 series: Structural, electronic and magnetic properties of polycrystalline
La2-xCaxCoMnO6 (0 $\leq$ x $\leq$ 0.75) compounds are investigated by x-ray
diffraction and magnetometry. All the samples have an orthorhombic structure
and show a slight decrease in the unit... | cond-mat_mtrl-sci |
Light and electric field control of ferromagnetism in magnetic quantum
structures: A strong influence of illumination and electric bias on the Curie temperature
and saturation value of the magnetization is demonstrated for semiconductor
structures containing a modulation-doped p-type Cd0.96Mn0.04Te quantum well
place... | cond-mat_mtrl-sci |
Spin Hall effect emerging from a chiral magnetic lattice without
spin-orbit coupling: The spin Hall effect (SHE), which converts a charge current into a transverse
spin current, has long been believed to be a phenomenon induced by the
spin--orbit coupling. Here, we propose an alternative mechanism to realize the
intr... | cond-mat_mtrl-sci |
Large magnetocaloric effect in the kagome ferromagnet
Li$_9$Cr$_3$(P$_2$O$_7$)$_3$(PO$_4$)$_2$: Single-crystal growth, magnetic properties, and magnetocaloric effect of the
$S = 3/2$ kagome ferromagnet Li$_9$Cr$_3$(P$_2$O$_7$)$_3$(PO$_4$)$_2$
(trigonal, space group: $P\bar{3}c1$) are reported. Magnetization data sugg... | cond-mat_mtrl-sci |
$(111)$ surface states of SnTe: The characterization and applications of topological insulators depend
critically on their protected surface states, which, however, can be obscured
by the presence of trivial dangling bond states. Our first principle
calculations show that this is the case for the pristine $(111)$ surfa... | cond-mat_mtrl-sci |
Photo-induced persistent inversion of germanium in a 200-nm-deep surface
region: The controlled manipulation of the charge carrier concentration in nanometer
thin layers is the basis of current semiconductor technology and of fundamental
importance for device applications. Here we show that it is possible to induce
a... | cond-mat_mtrl-sci |
Effect of uniaxial stress on low-frequency dispersion of dielectric
constant in high-resistivity GaSe crystals: Low-frequency dielectric spectra of high-resistivity GaSe layered crystals
have been studied on the samples clamped between two insulating parallel plates
at frequencies up to 100 kHz. The measurements have... | cond-mat_mtrl-sci |
On the Structure of ${\rm ZnI_2}$: A new structure for ${\rm ZnI_2}$ is proposed which it exists in tetragonal
state. In this structure the ${\rm ZnI_2}$ molecule exists in a nonlinear array
and forms the basis of the tetragonal unit cell with one basis per unit cell.
The structural analysis based on the reflections li... | cond-mat_mtrl-sci |
Coherence properties of infrared thermal emission from heated metallic
nanowires: Coherence properties of the infrared thermal radiation from individual heated
nanowires are investigated as function of nanowire dimensions. Interfering the
thermally induced radiation from a heated nanowire with its image in a nearby
m... | cond-mat_mtrl-sci |
Structural and electronic properties of solid molecular hydrogen from
many-electron theories: We study the structural and electronic properties of phase III of solid
hydrogen using accurate many-electron theories and compare to state-of-the-art
experimental findings. The atomic structures of phase III modelled by C2/... | cond-mat_mtrl-sci |
Observation of Coexisting Dirac Bands and Moiré Flat Bands in
Magic-Angle Twisted Trilayer Graphene: Moir\'e superlattices that consist of two or more layers of two-dimensional
materials stacked together with a small twist angle have emerged as a tunable
platform to realize various correlated and topological phases, ... | cond-mat_mtrl-sci |
Femtosecond Demagnetization and Hot Hole Relaxation in Ferromagnetic
GaMnAs: We have studied ultrafast photoinduced demagnetization in GaMnAs via
two-color time-resolved magneto-optical Kerr spectroscopy. Below-bandgap
midinfrared pump pulses strongly excite the valence band, while near-infrared
probe pulses reveal s... | cond-mat_mtrl-sci |
Portable implementation of a quantum thermal bath for molecular dynamics
simulations: Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M.
Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics
simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum
statistics of vib... | cond-mat_mtrl-sci |
Effect of Pressure on Electrical and optical Properties of Metal Doped
TiO$_2$: A comparative study of the electrical and optical properties has been done on
3d-doped TiO$_2$. Ti$_{1-x}$M$_x$O$_2$ (M= Sc, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)
powder and its corresponding pellets, with doping concentration $x= 0.05$. The
sam... | cond-mat_mtrl-sci |
Generalized interface models for transport phenomena: unusual scale
effects in composite nanomaterials: The effective transport properties of heterogeneous nanoscale materials and
structures are affected by several geometrical and physical factors. Among them
the presence of imperfect interfaces plays a central role ... | cond-mat_mtrl-sci |
Effects of macroscopic-polarization built-in electrostatic fields in
III-V nitrides multi-quantum-wells: Huge built-in electric fields have been predicted to exist in wurtzite III-V
nitrides thin films and multilayers. Such fields originate from heterointerface
discontinuities of the macroscopic bulk polarization of ... | cond-mat_mtrl-sci |
Magnetic Skyrmionic Polarons: We study a two-dimensional electron gas exchanged-coupled to a system of
classical magnetic ions. For large Rashba spin-orbit coupling a single electron
can become self-trapped in a skyrmion spin texture self-induced in the magnetic
ions system. This new quasiparticle carries electrical an... | cond-mat_mtrl-sci |
Complex structures of dense lithium: electronic origin: Lithium - the lightest alkali metal - exhibits unexpected structures and
electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at
ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc
high-pressure form Li-cI16 (at 40-60 GPa) ... | cond-mat_mtrl-sci |
Deciphering Cryptic Behavior in Bimetallic Transition Metal Complexes
with Machine Learning: The rational tailoring of transition metal complexes is necessary to address
outstanding challenges in energy utilization and storage. Heterobimetallic
transition metal complexes that exhibit metal-metal bonding in stacked "d... | cond-mat_mtrl-sci |
Band gap engineering by Bi intercalation of graphene on Ir(111): We report on the structural and electronic properties of a single bismuth
layer intercalated underneath a graphene layer grown on an Ir(111) single
crystal. Scanning tunneling microscopy (STM) reveals a hexagonal surface
structure and a dislocation networ... | cond-mat_mtrl-sci |
Towards High-Performance Two-Dimensional Black Phosphorus Optoelectronic
Devices: the Role of Metal Contacts: The metal contacts on 2D black phosphorus field-effect transistor and
photodetectors are studied. The metal work functions can significantly impact
the Schottky barrier at the metal-semiconductor contact in b... | cond-mat_mtrl-sci |
Phonon Dispersion Effects and the Thermal Conductivity Reduction in
GaAs/AlAs Superlattices: The experimentally observed order-of-magnitude reduction in the thermal
conductivity along the growth axis of (GaAs)_n/(AlAs)_n (or n x n)
superlattices is investigated theoretically for (2x2), (3x3) and (6x6)
structures usin... | cond-mat_mtrl-sci |
Bayesian calibration of interatomic potentials for binary alloys: Developing reliable interatomic potential models with quantified predictive
accuracy is crucial for atomistic simulations. Commonly used potentials, such
as those constructed through the embedded atom method (EAM), are derived from
semi-empirical conside... | cond-mat_mtrl-sci |
A regression-based feature selection study of the Curie temperature of
transition-metal rare-earth compounds: prediction and understanding: The Curie temperature ($T_C$) of binary alloy compounds consisting of 3$d$
transition-metal and 4$f$ rare-earth elements is analyzed by a machine learning
technique. We first dem... | cond-mat_mtrl-sci |
Atomic defects and dopants in ternary Z-phase transition-metal nitrides
CrMN with M=V, Nb, Ta investigated with density functional theory: A density functional theory study of atomic defects and dopants in ternary
Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented.
Various defect formation energi... | cond-mat_mtrl-sci |
Electrical transport and percolation in magnetoresistive manganite /
insulating oxide composites: case of La0.7Ca0.3MnO3 / Mn3O4: We report the results of electrical resistivity measurements carried out on
well-sintered La0.7Ca0.3MnO3 / Mn3O4 composite samples with almost constant
composition of the magnetoresistive ... | cond-mat_mtrl-sci |
Instability of the rhodium magnetic moment as origin of the metamagnetic
phase transition in alpha-FeRh: Based on ab initio total energy calculations we show that two magnetic states
of rhodium atoms together with competing ferromagnetic and antiferromagnetic
exchange interactions are responsible for a temperature in... | cond-mat_mtrl-sci |
Incipient triple point for adsorbed xenon monolayers: Pt(111) versus
graphite substrates: Simulation evidence of an incipient triple point is reported for xenon
submonolayers adsorbed on the (111) surface of platinum. This is in stark
contrast to the "normal" triple point found in simulations and experiments for
xeno... | cond-mat_mtrl-sci |
Magnetization dynamics and damping due to electron-phonon scattering in
a ferrimagnetic exchange model: We present a microscopic calculation of magnetization damping for a magnetic
"toy model." The magnetic system consists of itinerant carriers coupled
antiferromagnetically to a dispersionless band of localized spins... | cond-mat_mtrl-sci |
Theoretical estimates for flat voids coalescence by internal necking: Coalescence of voids by internal necking is in most cases the last
microscopic event related to ductile fracture and corresponds to a localized
plastic flow between adjacent voids. Macroscopic load associated to the onset
of coalescence is classicall... | cond-mat_mtrl-sci |
Coherent generation of symmetry-forbidden phonons by light-induced
electron-phonon interactions in magnetite: Symmetry breaking across phase transitions often causes changes in selection
rules and emergence of optical modes which can be detected via spectroscopic
techniques or generated coherently in pump-probe exper... | cond-mat_mtrl-sci |
Thermoelectric properties of semiconducting materials with parabolic and
pudding-mold band structures: We theoretically investigate the thermoelectric properties of semiconducting
(gapped) materials by varying the degrees of polynomials in their energy
dispersion relations, in which either the valence or conduction e... | cond-mat_mtrl-sci |
Spin transport in a magnetic insulator with zero effective damping: Applications based on spin currents strongly profit from the control and
reduction of their effective damping and their transport properties. We here
experimentally observe magnon mediated transport of spin (angular) momentum
through a 13.4 nm thin ytt... | cond-mat_mtrl-sci |
Gate-Voltage Tunability of Plasmons in Single and Multi-layer Graphene
Structures: Analytical Description and Concepts for Terahertz Devices: The strong light-matter interaction in graphene over a broad frequency range
has opened up a plethora of photonics applications of graphene. The goal of
this paper is to presen... | cond-mat_mtrl-sci |
DFT Studies of 2D Materials Inspired by Lie Algebras: Inspired by the root systems of Lie algebras of rank 2, we propose a
mathematical method to engineer new 2D materials with double periodic
structures tessellating the plane. Concretely, we investigate two geometries
relaying on squares and hexagons exhibiting D4 D4 ... | cond-mat_mtrl-sci |
Reconciling the ionic and covalent pictures in rare-earth nickelates: The properties of AMO3 perovskite oxides, where M is a 3d transition metal,
depend strongly on the level of covalency between the metal d and oxygen p
orbitals. With their complex spin orders and metal-insulator transition,
rare-earth nickelates verg... | cond-mat_mtrl-sci |
A systematic study of magnetodynamic properties at finite temperatures
in doped permalloy from first principles calculations: By means of first principles calculations, we have systematically
investigated how the magnetodynamic properties Gilbert damping, magnetization
and exchange stiffness are affected when permall... | cond-mat_mtrl-sci |
Influence of different exchange-correlation potentials on twisted
structures of bilayer XS2 (X= Mo, Cr): In this work, we employ the LDA, GGA and GGA with four vdW corrections to
study crystal and electronic structures of bilayer transition metal
dichalcogenides (TMDs) with different twist angles. We find the GGA int... | cond-mat_mtrl-sci |
Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$
core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides: We present a comparative analysis of 1$s$ and 2$p$ core-level hard X-ray
photoelectron spectroscopy (HAXPES) spectra in metallic VO$_2$ and CrO$_2$.
Even though the V 1... | cond-mat_mtrl-sci |
Thermal expansion and pressure effect in MnWO4: MnWO4 has attracted attention because of its ferroelectric property induced
by frustrated helical spin order. Strong spin-lattice interaction is necessary
to explain ferroelectricity associated with this type of magnetic order.We have
conducted thermal expansion measureme... | cond-mat_mtrl-sci |
Monte Carlo and kinetic Monte Carlo methods: This article reviews the basic computational techniques for carrying out
multi-scale simulations using statistical methods, with the focus on
simulations of epitaxial growth. First, the statistical-physics background
behind Monte Carlo simulations is briefly described. The k... | cond-mat_mtrl-sci |
Carrier Trapping by Oxygen Impurities in Molybdenum Diselenide: Understanding defect effect on carrier dynamics is essential for both
fundamental physics and potential applications of transition metal
dichalcogenides. Here, the phenomenon of oxygen impurities trapping
photo-excited carriers has been studied with ultraf... | cond-mat_mtrl-sci |
Ambient temperature pressure driven alkane dehydrogenation by palladium
metal: Dehydrogenation of alkanes is of increasing importance in fulfilling global
demand for olefins and offers a potential source of carbon-neutral hydrogen as
a co-product. Currently commercial dehydrogenation processes occur at
high-temperatu... | cond-mat_mtrl-sci |
A phase field model combined with genetic algorithm for polycrystalline
hafnium zirconium oxide ferroelectrics: Ferroelectric hafnium zirconium oxide (HZO) thin films show significant
promise for applications in ferroelectric random-access memory, ferroelectric
field-effect transistors, and ferroelectric tunneling ju... | cond-mat_mtrl-sci |
Molecular Motion on Semiconductor Surface via Tip-enhanced Multiple
Excitation: In a low-temperature study with a scanning tunneling microscope (STM), the
irreducible lateral motion of a CO molecule adsorbed on a Si(001) surface
showed a hyperlinear dependence on the tunneling current. This dependence
implies that th... | cond-mat_mtrl-sci |
First-principles prediction of oxygen octahedral rotations in
perovskite-structure EuTiO3: We present a systematic first-principles study of the structural and
vibrational properties of perovskite-structure EuTiO3. Our calculated phonon
spectrum of the high-symmetry cubic structural prototype shows strong M- and
R-po... | cond-mat_mtrl-sci |
Band restructuring of ordered/disordered blue TiO2 for visible
photocatalyst: Black TiO2 with/without noble metal has been proposed for visible
photocatalyst, still leaving poor catalyst efficiency. Alternatively,
phase-mixed TiO2 such as anatase and rutile has been commonly used for visible
catalysts with the inevit... | cond-mat_mtrl-sci |
Doping graphene with metal contacts: Making devices with graphene necessarily involves making contacts with
metals. We use density functional theory to study how graphene is doped by
adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and
Pt, while preserving its unique electronic structure, can... | cond-mat_mtrl-sci |
Giant magnetostriction in Tb-doped Fe83Ga17 melt-spun ribbons: Giant magnetostriction is achieved in the slightly Tb-doped Fe83Ga17
melt-spun ribbons. The tested average perpendicular magnetostriction is -886
ppm along the melt-spun ribbon direction in the Fe82.89Ga16.88Tb0.23 alloy. The
calculated parallel magnetostri... | cond-mat_mtrl-sci |
Magnetic phase diagram of Ce2Fe17: Rare-earth-based permanent-magnet materials rich in iron have relatively low
ferromagnetic ordering temperatures. This is believed to be due to the presence
of antiferromagnetic exchange interactions, besides the ferromagnetic
interactions responsible for the magnetic order. The magne... | cond-mat_mtrl-sci |
Impact of Sb degrees of freedom on the charge density wave phase diagram
of the kagome metal CsV$_3$Sb$_5$: Elucidating the microscopic mechanisms responsible for the charge density
wave (CDW) instability of the AV$_3$Sb$_5$ (A=Cs, K, Rb) family of kagome
metals is critical for understanding their unique properties, ... | cond-mat_mtrl-sci |
Shock and Release Temperatures in Molybdenum: Shock and release temperatures in Mo were calculated, taking account of
heating from plastic flow predicted using the Steinberg-Guinan model. Plastic
flow was calculated self-consistently with the shock jump conditions: this is
necessary for a rigorous estimate of the locus... | cond-mat_mtrl-sci |
Powder Diffraction Data and Mesomorphic Properties for 4-Butyloxyphenyl
4'-Decyloxybenzoate: Unit cell parameters obtained from X-ray powder diffraction data are
presented for the crystalline phase of a liquid crystal 4-butyloxyphenyl
4'-decyloxybenzoate: a = 23.098 (4) {\AA}, b = 5.974 (6) {\AA}, c = 12.357 (10)
{\A... | cond-mat_mtrl-sci |
Investigation of re-entrant relaxor behaviour in lead cobalt niobate
ceramic: The temperature dependent dielectric properties revealed re-entrant relaxor
behaviour (Tm ~130 K and 210 K for 1 kHz) below a high temperature diffused
phase transition, Tc ~270 K in lead cobalt niobate (PCN). Multiple
positive/negative mag... | cond-mat_mtrl-sci |
The Effects of Vacancy and Oxidation on Black Phosphorus Nanoresonators: Black phosphorene is not stable at ambient conditions, so atomic defects and
oxidation effects are unavoidable in black phosphorus samples in the
experiment. The effects of these defects on the performance of the black
phosphorus nanoresonators ar... | cond-mat_mtrl-sci |
Hamiltonian Transformation for Band Structure Calculations: First-principles electronic band structure calculations are essential for
understanding periodic systems in condensed matter physics and materials
science. We propose an accurate and parameter-free method, called Hamiltonian
transformation (HT), to calculate b... | cond-mat_mtrl-sci |
Multiferroic Properties of Nanocrystalline BaTiO3: Some of the Multiferroics [1] form a rare class of materials that exhibit
magnetoelectric coupling arising from the coexistence of ferromagnetism and
ferroelectricity, with potential for many technological applications.[2,3] Over
the last decade, an active research on ... | cond-mat_mtrl-sci |
Resonant Raman of OH/OD vibrations and photoluminescence studies in
LiTaO3 thin film: Resonant Raman spectra (RRS) of O-H and O-D vibration and libration modes,
their combinations and higher harmonics have been observed in LiTaO3
polycrystalline thin films. RRS peaks are superimposed on photoluminescence
(PL) spectru... | cond-mat_mtrl-sci |
Quantitative Temperature Dependence of Longitudinal Spin Seebeck Effect
at High Temperatures: This article reports temperature-dependent measurements of longitudinal spin
Seebeck effects (LSSEs) in Pt/Y$_3$Fe$_5$O$_{12}$ (YIG)/Pt systems in a high
temperature range from room temperature to above the Curie temperature... | cond-mat_mtrl-sci |
Antiferromagnetic Spin Orientation and Magnetic Domain Structure in
Epitaxially Grown MnN Studied using Optical Second Harmonic Generation: MnN is a centrosymmetric collinear antiferromagnet belonging to the
transition metal nitride family with a high Neel temperature, a low anisotropy
field, and a large magnetic mom... | cond-mat_mtrl-sci |
Preventing corona effects: multi-phosphonic acid poly(ethylene glycol)
copolymers for stable stealth iron oxide nanoparticles: When disperse in biological fluids, engineered nanoparticles are selectively
coated with proteins, resulting in the formation of a protein corona. It is
suggested that the protein corona is c... | cond-mat_mtrl-sci |
Symmetrical laws of structure of helicoidally-like biopolymers in the
framework of algebraic topology. II. α-helix and DNA structures: In the framework of algebraic topology the closed sequence of 4-dimensional
polyhedra (algebraic polytopes) was defined. This sequence is started by the
polytope {240}, discovered by ... | cond-mat_mtrl-sci |
Limitations for the determination of piezoelectric constants with
piezoresponse force microscopy: At first sight piezoresponse force microscopy (PFM) seems an ideal technique
for the determination of piezoelectric coefficients (PCs), thus making use of
its ultra-high vertical resolution (<0.1 pm/V). Christman et al. ... | cond-mat_mtrl-sci |
Study of the elastocaloric effect and mechanical behavior for the NiTi
shape memory alloys: The NiTi shape memory alloy exhibited excellent superelastic property and
elastocaloric effect. Large temperature changes of 30 K upon loading and -19 K
upon unloading were obtained at room temperature, which were higher than ... | cond-mat_mtrl-sci |
Highly anisotropic two-dimensional metal in monolayer MoOCl$_2$: Anisotropy is a general feature in materials. Strong anisotropy could lead to
interesting physical properties and useful applications. Here, based on
first-principles calculations and theoretical analysis, we predict a stable
two-dimensional (2D) material... | cond-mat_mtrl-sci |
Monte Carlo simulation of GaAs(001) homoepitaxy: By carrying out Monte Carlo simulations based on the two-species atomic-scale
kinetic growth model of GaAs(001) homoepitaxy and comparing the results with
scanning tunneling microscope images, we show that initial growing islands
undergo the structural transformation bef... | cond-mat_mtrl-sci |
Giant interfacial perpendicular magnetic anisotropy in MgO/CoFe/capping
layer structures: Magnetic tunnel junction (MTJ) based on CoFeB/MgO/CoFeB structures is of
great interest due to its application in the spin-transfer-torque magnetic
random access memory (STT-MRAM). Large interfacial perpendicular magnetic
anisot... | cond-mat_mtrl-sci |
The local atomic quasicrystal structure of the icosahedral Mg25Y11Zn64
alloy: A local and medium range atomic structure model for the face centred
icosahedral (fci) Mg25Y11Zn64 alloy has been established in a sphere of r = 27
A. The model was refined by least squares techniques using the atomic pair
distribution (PDF... | cond-mat_mtrl-sci |
Microscale simulation of adhesive and cohesive failure in rough
interfaces: Multi-material lightweight designs, e.g. the combination of aluminum with
fiber-reinforced composites, are a key feature for the development of
innovative and resource-efficient products. The connection properties of such
bi-material interfac... | cond-mat_mtrl-sci |
Encoding Complexity within Supramolecular Analogues of Frustrated
Magnets: At the heart of systems chemistry lies the idea that supramolecular
interactions can give rise to complex and unexpected collective states that
emerge on a fundamentally different lengthscale to that of the interactions
themselves. While in ce... | cond-mat_mtrl-sci |
Yield criterion and finite strain behavior of random porous isotropic
materials: The mechanical response of isotropic elastoplastic materials containing
random distributions of initially spherical voids is investigated
computationally based on Fast Fourier Transform simulations. Numerical
limit-analysis simulations a... | cond-mat_mtrl-sci |
Weak antilocalization in a noncentrosymmetric CaAgBi single crystal: We report on the single crystal growth and transport properties of a
topological semimetal CaAgBi which crystallises in the hexagonal $ABC-$type
structure with the non-centrosymmetric space group $\mathit{P6_3mc}$ (No. 186).
The transverse magnetoresi... | cond-mat_mtrl-sci |
Systematical, experimental investigations on LiMgZ (Z= P, As, Sb) wide
band gap semiconductors: This work reports on the experimental investigation of the wide band gap
compounds LiMgZ (Z = P, As, Sb), which are promising candidates for
opto-electronics and anode materials for Lithium batteries. The compounds
crystal... | cond-mat_mtrl-sci |
High entropy van der Waals materials (Review article): By breaking the restrictions on traditional alloying strategy, the high
entropy concept has promoted the exploration of the central area of phase
space, thus broadening the horizon of alloy exploitation. This review
highlights the marriage of the high entropy conce... | cond-mat_mtrl-sci |
Synthesis and Local Probe Gating of a Monolayer Metal-Organic Framework: Achieving large-area uniform two-dimensional (2D) metal-organic frameworks
(MOFs) and controlling their electronic properties on inert surfaces is a big
step towards future applications in electronic devices. Here we successfully
fabricated a 2D m... | cond-mat_mtrl-sci |
Giant Anisotropy of Spin-Orbit Splitting at the Bismuth Surface: We investigate the bismuth (111) surface by means of time and angle resolved
photoelectron spectroscopy. The parallel detection of the surface states below
and above the Fermi level reveals a giant anisotropy of the Spin-Orbit (SO)
spitting. These strong ... | cond-mat_mtrl-sci |
Conditions for the formation of pure birnessite during the oxidation of
Mn(II) cations in aqueous alkaline medium: Birnessite was synthetized through redox reaction by mixing MnO4-, Mn2+ and
OH- solutions. The Mn(VII): Mn(II) ratio of 0.33 was chosen and three methods
were used consisting in a quick mixing under vigo... | cond-mat_mtrl-sci |
A General Framework for Liquid Marbles: Liquid marbles refer to liquid droplets that are covered with a layer of
non-wetting particles. They are observed in nature and have practical
significance. However, a generalized framework for analyzing liquid marbles as
they inflate or deflate is unavailable. The present study ... | cond-mat_mtrl-sci |
Interfacial-Redox-Induced Tuning of Superconductivity in
YBa$_{2}$Cu$_{3}$O$_{7-δ}$: Solid state ionic approaches for modifying ion distributions in getter/oxide
heterostructures offer exciting potentials to control material properties. Here
we report a simple, scalable approach allowing for total control of the
supe... | cond-mat_mtrl-sci |
Correlation of microdistortions with misfit volumes in High Entropy
Alloys: The yield strengths of High Entropy Alloys have recently been correlated with
measured picometer-scale atomic distortions. Here, the root mean square
microdistortion in a multicomponent alloy is shown to be nearly proportional to
the misfit-v... | cond-mat_mtrl-sci |
Stress transmission in planar disordered solid foams: Stress transmission in planar open-cell cellular solids is analysed using a
recent theory developed for marginally rigid granular assemblies. This is made
possible by constructing a one-to-one mapping between the two systems. General
trivalent networks are mapped on... | cond-mat_mtrl-sci |
Induced Giant Piezoelectricity in Centrosymmetric Oxides: Piezoelectrics are materials that linearly deform in response to an applied
electric field. As a fundamental prerequisite, piezoelectric material must
possess a non centrosymmetric crystal structure. For more than a century, this
remains the major obstacle for f... | cond-mat_mtrl-sci |
Interface collisions with diffusive mass transport: We report on a linear Langevin model that describes the evolution of the
roughness of two interfaces that move towards each other and are coupled by a
diffusion field. This model aims at describing the closing of the gap between
two two-dimensional material domains du... | cond-mat_mtrl-sci |
Scaling of the thermally induced sign inversion of longitudinal spin
Seebeck effect in a compensated ferrimagnet: Role of magnetic anisotropy: We report on a systematic investigation of the longitudinal spin Seebeck
effect (LSSE) in a GGG(Gd3Ga5O12)/GdIG(Gd3Fe5O12)/Pt film series exhibiting an
in-plane magnetic easy ... | cond-mat_mtrl-sci |
Polarization Morphology and Electrocaloric Response of Strained
Ferroelectric Core-Shell Nanorods and Nanowires: Using Landau-Ginzburg-Devonshire (LGD) approach we proposed the analytical
description of the Vegard strains influence on the spontaneous polarization and
electrocaloric response in ferroelectric core-shel... | cond-mat_mtrl-sci |
Ultrafast Epitaxial Growth of Metre-Sized Single-Crystal Graphene on
Industrial Cu Foil: A foundation of the modern technology that uses single-crystal silicon has
been the growth of high-quality single-crystal Si ingots with diameters up to
12 inches or larger. For many applications of graphene, large-area high-qual... | cond-mat_mtrl-sci |
First-principles methodology for studying magnetotransport in narrow-gap
semiconductors: an application to Zirconium Pentatelluride ZrTe5: The origin of anomalous resistivity peak and accompanied sign reversal of
Hall resistivity of ZrTe$_5$ has been under debate for a long time. Although
various theoretical models h... | cond-mat_mtrl-sci |
Lattice expansion and non-collinear to collinear ferrimagnetic order in
MnCr$_2$O$_4$ nanoparticle: We report magnetic behaviour of MnCr$_2$O$_4$, which belongs to a special
class of spinel, known as chromite. Bulk MnCr$_2$O$_4$ shows a sequence of
magnetic states, which follows paramagnetic (PM) to collinear ferrima... | cond-mat_mtrl-sci |
Strongly Constrained and Appropriately Normed Semilocal Density
Functional: The ground-state energy, electron density, and related properties of ordinary
matter can be computed efficiently when the exchange-correlation energy as a
functional of the density is approximated semilocally. We propose the first
meta-GGA (m... | cond-mat_mtrl-sci |
New apparatus for DTA at 2000 bar: thermodynamic studies on Au, Ag, Al
and HTSC oxides: A new DTA (Differential Thermal Analysis) device was designed and installed
in a Hot Isostatic Pressure (HIP) furnace in order to perform high-pressure
thermodynamic investigations up to 2 kbar and 1200C. Thermal analysis can be
c... | cond-mat_mtrl-sci |
A scalable parallel Monte Carlo algorithm for atomistic simulations of
precipitation in alloys: We present an extension of the semi-grandcanonical (SGC) ensemble that we
refer to as the variance-constrained semi-grandcanonical (VC-SGC) ensemble. It
allows for transmutation Monte Carlo simulations of multicomponent sy... | cond-mat_mtrl-sci |
Deep Learning and Crystal Plasticity: A Preconditioning Approach for
Accurate Orientation Evolution Prediction: Efficient and precise prediction of plasticity by data-driven models relies
on appropriate data preparation and a well-designed model. Here we introduce an
unsupervised machine learning-based data preparati... | cond-mat_mtrl-sci |
Fourier analysis of the IR response of van der Waals materials: In this letter, we report on an analytical technique for optical
investigations of semitransparent samples. By Fourier transforming optical
spectra with Fabry-Perot resonances we extract information about sample
thickness and its discrete variations. Moreo... | cond-mat_mtrl-sci |
Impact of electron solvation on ice structures at the molecular scale: We determine the impact of electron solvation on D$_2$O structures adsorbed
on Cu(111) with low temperature scanning tunneling microscopy, two-photon
photoemission, and ab initio theory. UV photons generating solvated electrons
lead not only to tran... | cond-mat_mtrl-sci |
Bandgap of two-dimensional materials: Thorough assessment of modern
exchange-correlation functionals: The density functional theory (DFT) approximations that are the most accurate
for the calculation of band gap of bulk materials are hybrid functionals like
HSE06, the MBJ potential, and the GLLB-SC potential. More re... | cond-mat_mtrl-sci |
Electronic structure of Ba(Zn0.875Mn0.125)2As2 studied by angle-resolved
photoemission spectroscopy: Electronic structure of single crystalline
Ba(Zn$_{0.875}$Mn$_{0.125}$)$_{2}$As$_{2}$, parent compound of the recently
founded high-temperature ferromagnetic semiconductor, was studied by
high-resolution photoemission... | cond-mat_mtrl-sci |
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