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Enhancing magnetocrystalline anisotropy of the Fe70Pd30 magnetic shape
memory alloy by adding Cu: Strained epitaxial growth provides the opportunity to understand the
dependence of intrinsic and extrinsic properties of functional materials at
frozen intermediate stages of a phase transformation. In this study, a
comb... | cond-mat_mtrl-sci |
Perpendicular magnetic anisotropy and spin glass-like behavior in
molecular beam epitaxy grown chromium telluride thin films: Reflection high energy electron diffraction (RHEED), scanning tunneling
microscopy (STM), vibrating sample magnetometry and other physical property
measurements are used to investigate the str... | cond-mat_mtrl-sci |
Comment on "Hysteretic transition between states of a filled hexagonal
magnetic dipole cluster": In the paper "Andrew D.P. Smith, Peter T. Haugen, Boyd F. Edwards: Hysteretic
transition between states of a filled hexagonal magnetic dipole cluster,
Journal of Magnetism and Magnetic Materials 549 (2022): 168991" a hyst... | cond-mat_mtrl-sci |
Bulk and Lattice Properties for Rigid Carbon Nanotubes Materials: We use an atom-atom potential between carbon atoms to obtain an interaction
potential between nanotubes (assumed rigid), thereby calculating the cohesive
energy of a bunch of nanotubes in hexagonal two dimensional packing. The model
proposed is quite sim... | cond-mat_mtrl-sci |
Self-Assembled Triply Periodic Minimal Surfaces as moulds for Photonic
Band Gap Materials: We propose systems with structures defined by self-assembled triply periodic
minimal surfaces (STPMS) as candidates for photonic bandgap materials. To
support our proposal we have calculated the photonic bands for different STP... | cond-mat_mtrl-sci |
Imaging of Spin Dynamics in Closure Domain and Vortex Structures: Time-resolved Kerr microscopy is used to study the excitations of individual
micron- scale ferromagnetic thin film elements in their remnant state. Thin (18
nm) square elements with edge dimensions between 1 and 10 $\mu$m form closure
domain structures w... | cond-mat_mtrl-sci |
Limits to crystallization pressure: Crystallization pressure drives deformation and damage in monuments,
buildings and the Earth's crust. Even though the phenomenon has been known for
170 years there is no agreement between theoretical calculations of the maximum
attainable pressure and that found experimentally. We ha... | cond-mat_mtrl-sci |
Giant magnetocaloric effect in exchange-frustrated GdCrTiO5
antiferromagnet: We report the effect of exchange frustration on the magnetocaloric properties
of GdCrTiO$_5$ compound. Due to the highly exchange-frustrated nature of
magnetic interaction, in GdCrTiO$_5$, the long-range antiferromagnetic ordering
occurs at ... | cond-mat_mtrl-sci |
Structures and velocities of noisy ferroelectric domain walls: Ferroelectric domain wall motion is fundamental to the switching properties
of ferroelectric devices and is influenced by a wide range of factors including
spatial disorder within the material and thermal noise. We build a
Landau-Ginzburg-Devonshire (LGD) m... | cond-mat_mtrl-sci |
Fascinating interplay between Charge Density Wave Order and magnetic
field in Non-magnetic Rare-Earth Tritelluride LaTe$_{3}$: Charge density wave (CDW) states in solids bear an intimate connection to
underlying fermiology. Modification of the latter by a suitable perturbation
provides an attractive handle to unearth... | cond-mat_mtrl-sci |
Spatial decomposition of magnetic anisotropy in magnets: application for
doped Fe16N2: We propose a scheme of decomposition of the total relativistic energy in
solids to intra- and interatomic contributions. The method is based on a
variation of the speed of light from its value in relativistic theory to
infinity (a ... | cond-mat_mtrl-sci |
The electronic transport properties and microstructure of carbon
nanofiber/epoxy composites: Carbon nanofibres (CNF) were dispersed into an epoxy resin using a
combination of ultrasonication and mechanical mixing. The electronic transport
properties of the resulting composites were investigated by means of impedance
... | cond-mat_mtrl-sci |
Quest for Dr. Yia-Chung Chang's Calculations about the superlattice
phonon band structures: Quest for Dr. Yia-Chung Chang's Calculations about the superlattice phonon
band structures | cond-mat_mtrl-sci |
Crystal growth and metallic ferromagnetism induced by electron doping in
FeSb$_2$: In order to study the metallic ferromagnetism induced by electron doping in
the narrow-gab semiconductor FeSb$_2$, single crystals of FeSb$_2$,
Fe$_{1-x}$Co$_x$Sb$_2$ ($0 \le x \le 0.5$) and FeSb$_{2-y}$Te$_y$ ($0 \le y \le
0.4$), were... | cond-mat_mtrl-sci |
In Situ X-Ray Radiography and Tomography Observations of the
Solidification of Alumina Particles Suspensions. Part II: Steady State: This paper investigates the behaviour of colloidal suspensions of alumina
particles during directional solidification, by in situ high-resolution
observations using X-ray radiography an... | cond-mat_mtrl-sci |
Density dependent local structures in InTe phase-change materials: Chalcogenide phase-change materials (PCMs) based random access memory (PCRAM)
is one of the leading candidates for the development of non-volatile memory and
neuro-inspired computing technologies. Recent work shows Indium to be an
important alloying ele... | cond-mat_mtrl-sci |
Effects of biaxial strain on the improper multiferroicity in h-LuFeO3
films: Elastic strain is potentially an important approach in tuning the properties
of the improperly multiferroic hexagonal ferrites, the details of which have
however been elusive due to the experimental difficulties. Employing the method
of rest... | cond-mat_mtrl-sci |
Electronic and structural properties of vacancies and hydrogen
adsorbates on trilayer graphene: Using ab initio calculations, we study the electronic and structural
properties of vacancies and hydrogen adsorbates on trilayer graphene. Those
defects are found to share similar low-energy electronic features, since they... | cond-mat_mtrl-sci |
Concentration behavior of liquidus temperatures and undercooling of
Al-Cu-Co at normal pressure: Differential thermal analysis has been conducted for the Al-Cu-Co alloys with
the composition range of 15 at.% Co and 10 to 30 at.% Cu, and 25 at.% Co and
2.5 to 20 at.% Co. The features of the formation of solid phases h... | cond-mat_mtrl-sci |
Coherent control of photomagnetic back-switching by double-pump laser
pulses: The control of nonthermal, all-optical magnetization switching under the
regime with an independent state of laser polarization opens up new
opportunities for ultrafast magnetic recording. Here, we investigate the
photo-magnetic back-switch... | cond-mat_mtrl-sci |
An oxide thermal rectifier: We have experimentally demonstrated thermal rectification as bulk effect.
According to a theoretical design of a thermal rectifier, we have prepared an
oxide thermal rectifier made of two cobalt oxides with different thermal
conductivities, and have made an experimental system to detect the ... | cond-mat_mtrl-sci |
Connectivity of the Icosahedral Network and a Dramatically Growing
Static Length Scale in Cu-Zr Binary Metallic Glasses: We report on and characterize, via molecular dynamics (MD) studies, the
evolution of the structure of Cu50Zr50 and Cu64Zr36 metallic glasses (MGs) as
temperature is varied. Interestingly, a percola... | cond-mat_mtrl-sci |
Microscopic mechanism of high-temperature ferromagnetism in Fe, Mn, and
Cr-doped InSb, InAs, and GaSb magnetic semiconductors: In recent experiments, high Curie temperatures Tc above room temperature were
reported in ferromagnetic semiconductors Fe-doped GaSb and InSb, while low Tc
between 20 K to 90 K were observed ... | cond-mat_mtrl-sci |
Visualization of reaction chemistry in W-KClO4-BaCrO4 delay mixtures via
a Sestak-Berggren model based isoconversional method: The combustion delay mixture of tungsten (W), potassium perchlorate (KClO4),
and barium chromate (BaCrO4), also known as the WKB mixture, has long been
considered to be an integral part of mi... | cond-mat_mtrl-sci |
Dipolar-stabilized first and second-order antiskyrmions in ferrimagnetic
multilayers: Skyrmions and antiskyrmions are topologically protected spin structures with
opposite topological charge. Particularly in coexisting phases, these two types
of magnetic quasi-particles may show fascinating physics and potential for
... | cond-mat_mtrl-sci |
Effect of zirconium doping on mechanical properties of $W_{1-x}Zr_xB_2$
on the base of ab initio calculations and magnetron sputtered films: Potentially superhard $W_{1-x}Zr_xB_2$ polymorph hP6-P6$_3$/mmc-$WB_2$ with
zirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within the
framework of first-pri... | cond-mat_mtrl-sci |
Melting of hexane monolayers adsorbed on graphite: the role of domains
and defect formation: We present the first large-scale molecular dynamics simulations of hexane on
graphite that completely reproduces all experimental features of the melting
transition. The canonical ensemble simulations required and used the mo... | cond-mat_mtrl-sci |
Understanding electronic excited states in BiFeO$_3$ via ab initio
calculations and symmetry analysis: BiFeO$_3$ is a technologically relevant multiferroic perovskite featuring
ferroelectricity and antiferromagnetism. Its lattice, magnetic, and
ferroelectric degrees of freedoms are coupled to its optically active
exc... | cond-mat_mtrl-sci |
First-order Reversal Curve Analysis of Phase Transitions in
Electrochemical Adsorption: A New Experimental Technique Suggested by
Computer Simulations: The first-order reversal curve (FORC) method for analysis of systems
undergoing hysteresis is applied to dynamical models of electrochemical
adsorption. In this set... | cond-mat_mtrl-sci |
Computational exfoliation of atomically thin 1D materials with
application to Majorana bound states: We introduce a computational database with calculated structural,
thermodynamic, electronic, magnetic, and optical properties of 820
one-dimensional materials. The materials are systematically selected and
exfoliated ... | cond-mat_mtrl-sci |
Wave impedance matrices for cylindrically anisotropic radially
inhomogeneous elastic solids: Impedance matrices are obtained for radially inhomogeneous structures using
the Stroh-like system of six first order differential equations for the time
harmonic displacement-traction 6-vector. Particular attention is paid to... | cond-mat_mtrl-sci |
Micromagnetic simulations of spinel ferrite particles: This paper presents the results of simulations of the magnetization field
{\it ac} response (at $2$ to $12$ GHz) of various submicron ferrite particles
(cylindrical dots). The ferrites in the present simulations have the spinel
structure, expressed here by M$_{1-n}... | cond-mat_mtrl-sci |
Picosecond acoustic excitation driven ultrafast magnetization dynamics
in dielectric Bi-substituted yttrium iron garnet: Using femtosecond optical pulses, we have investigated the ultrafast
magnetization dynamics induced in a dielectric film of bismuth-substituted
yttrium iron garnet (Bi-YIG) buried below a thick Cu/... | cond-mat_mtrl-sci |
Effect of thermal annealing on the heat transfer properties of reduced
graphite oxide flakes: a nanoscale characterization via scanning thermal
microscopy: This paper reports on the thermal properties of reduced graphite oxide (RGO)
flakes, studied by means of scanning thermal microscopy (SThM). This technique
was ... | cond-mat_mtrl-sci |
Chiral Spin Bobbers in Exchange-Coupled Hard-Soft Magnetic Bilayers: The spin structure of exchange-coupled MnBi:Co-Fe bilayers is investigated by
X-ray magnetic circular dichroism (XMCD), polarized neutron reflectometry
(PNR), and micromagnetic simu-lations. The purpose of the present research is
two-fold. First, the ... | cond-mat_mtrl-sci |
A method to computationally screen for tunable properties of crystalline
alloys: Conventionally, high-throughput computational materials searches start from
an input set of bulk compounds extracted from material databases, and this set
is screened for candidate materials for specific applications. In contrast,
many f... | cond-mat_mtrl-sci |
Low-temperature thermal expansion of rock-salt ZnO: Lattice parameter of metastable high-pressure phase of zinc oxide, rock-salt
ZnO was measured in the 10-300 K temperature range using synchrotron X-ray
powder diffraction. No phase transition was observed down to 10 K. The lattice
parameter of rock-salt ZnO was found ... | cond-mat_mtrl-sci |
Impact of lattice rotation on dislocation motion: We introduce a phenomenological theory of dislocation motion appropriate for
two dimensional lattices. A coarse grained description is proposed that
involves as primitive variables local lattice rotation and Burgers vector
densities along distinguished slip systems of t... | cond-mat_mtrl-sci |
Vanadium Dioxide: Metal-Insulator Transition, Electrical Switching and
Oscillations. A Review of State of the Art and Recent Progress: Vanadium dioxide is currently considered as one of the most promising
metarials for oxide elcteronics. Both planar and sandwich thin-film MOM devices
based on VO2 exhibit electrical s... | cond-mat_mtrl-sci |
Anionic nickel and nitrogen effects in the chiral antiferromagnetic
antiperovskite Mn$_3$NiN: Magnetic antiperovskites, holding chiral noncollinear antiferromagnetic
ordering, have shown remarkable properties that cover from negative thermal
expansion to anomalous Hall effect. Nevertheless, details on the electronic
... | cond-mat_mtrl-sci |
Ion Intercalation in Lanthanum Strontium Ferrite for Aqueous
Electrochemical Energy Storage Devices: Ion intercalation of perovskite oxides in liquid electrolytes is a very
promising method for controlling their functional properties while storing
charge, which opens the potential application in different energy and
... | cond-mat_mtrl-sci |
Lattice Dynamics Calculations based on Density-functional Perturbation
Theory in Real Space: A real-space formalism for density-functional perturbation theory (DFPT) is
derived and applied for the computation of harmonic vibrational properties in
molecules and solids. The practical implementation using numeric atom-c... | cond-mat_mtrl-sci |
Two-dimensional Graphene Heterojunctions: the Tunable Mechanical
Properties: We report the mechanical properties of different two-dimensional carbon
heterojunctions (HJs) made from graphene and various stable graphene
allotropes, including {\alpha}-, {\beta}-, {\gamma}- and 6612-graphyne (GY),
and graphdiyne (GDY). I... | cond-mat_mtrl-sci |
Phase-Modulated Elastic Properties of Two-Dimensional Magnetic FeTe:
Hexagonal and Tetragonal Polymorphs: Two-dimensional (2D) layered magnets, such as iron chalcogenides, have
emerged these years as a new family of unconventional superconductor and
provided the key insights to understand the phonon-electron interact... | cond-mat_mtrl-sci |
Thermoelectric probe of defect state induced by ionic liquid gating in
vanadium dioxide: Thermoelectric measurements detect the asymmetry between the density of
states above and below the chemical potential in a material. It provides
insights into small variations in the density of states near the chemical
potential,... | cond-mat_mtrl-sci |
Intermediate anomalous Hall states induced by noncollinear spin
structure in magnetic topological insulator MnBi2Te4: The combination of topology and magnetism is attractive to produce exotic
quantum matters, such as the quantum anomalous Hall state, axion insulators and
the magnetic Weyl semimetals. MnBi2Te4, as an ... | cond-mat_mtrl-sci |
Ferroelectric field effect of the bulk heterojunction in polymer solar
cells: A ferroelectric field effect in the bulk heterojunction was found when an
external electric field (EEF) was applied on the active layer of polymer solar
cells (PSCs) during the annealing process of the active layer spin-coated with
poly (3-... | cond-mat_mtrl-sci |
Giant enhanced optical nonlinearity of colloidal nanocrystals with a
graded-index host: The effective linear and third-order nonlinear optical properties of metallic
colloidal crystal immersed in a graded-index host fluid are investigated
theoretically. The local electric fields are extracted self-consistently based
... | cond-mat_mtrl-sci |
Left handed materials: We review recent progress in the studies of left handed materials. | cond-mat_mtrl-sci |
On the preparation and NMR spectroscopic characterization of potassium
aluminium tetrahydride KAlH4: Potassium aluminium tetrahydride KAlH4 of high phase purity (space group Pnma
(62)) was synthesized via a mechanochemical route. The thus obtained material
was studied by 27Al and 39K MAS NMR spectroscopy. For both nu... | cond-mat_mtrl-sci |
Acoustic phonon scattering in a low density, high mobility AlGaN/GaN
field effect transistor: We report on the temperature dependence of the mobility, $\mu$, of the
two-dimensional electron gas in a variable density AlGaN/GaN field effect
transistor, with carrier densities ranging from 0.4$\times10^{12}$ cm$^{-2}$ to... | cond-mat_mtrl-sci |
Energetics of the oxidation and opening of a carbon nanotube: We apply first principles calculations to study the opening of single-wall
carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can
stabilize the edge of the open tube. The sublimation of CO$_2$ molecules from
the rim with the subsequent closin... | cond-mat_mtrl-sci |
Stress-Induced Phase Transitions in Nanoscale CuInP$_2$S$_6$: Using Landau-Ginsburg-Devonshire approach and available experimental results
we reconstruct the thermodynamic potential of the layered ferroelectric
CuInP$_2$S$_6$ (CIPS), which is expected to be applicable a wide range of
temperatures and applied pressures.... | cond-mat_mtrl-sci |
A multimodal operando neutron study of the phase evolution in a graphite
electrode: Obtaining a complete picture of local processes still poses a significant
challenge in battery research. Here we demonstrate an in-situ combination of
multimodal neutron imaging with neutron diffraction for spatially resolved
operando... | cond-mat_mtrl-sci |
Pressure-induced Lifshitz transition in NbP: Raman, x-ray diffraction,
electrical transport and density functional theory: We report high pressure Raman, synchrotron x-ray diffraction and electrical
transport studies on Weyl semimetals NbP and TaP along with first-principles
density functional theoretical (DFT) analy... | cond-mat_mtrl-sci |
Moiré pattern formation in epitaxial growth on a covalent substrate:
Sb on InSb(111)A: Structural moir\'e superstructures arising from two competing lattices may
lead to unexpected electronic behavior, such as superconductivity or Mottness.
Most investigated moir\'e heterostructures are based on van der Waals (vdW)
m... | cond-mat_mtrl-sci |
An estimate for thermal diffusivity in highly irradiated tungsten using
Molecular Dynamics simulation: The changing thermal conductivity of an irradiated material is among the
principal design considerations for any nuclear reactor, but at present few
models are capable of predicting these changes starting from an ar... | cond-mat_mtrl-sci |
Effect of spin-orbit interaction on the excitonic effects in
single-layer, double-layer, and bulk MoS2: We present converged ab-initio calculations of the optical absorption spectra
of single-layer, bi-layer, and bulk MoS$_2$. Both the quasiparticle-energy
calculations (on the level of the GW approximation) and the c... | cond-mat_mtrl-sci |
Spatio-Temporal Electron Propagation Dynamics in Au/Fe/MgO(001) in
nonequilibrium: Revealing Single Scattering Events and the Ballistic Limit: Understanding the microscopic spatio-temporal dynamics of nonequilibrium
charge carriers in heterosystems promises optimization of process and device
design towards desired en... | cond-mat_mtrl-sci |
Properties of heavy rare-gases adlayers on graphene substrates: We investigated properties of heavy rare-gases, Ne, Ar, Kr, Xe and Rn,
adsorbed on graphene substrates using molecular dynamics. We gathered evidences
of commensurate solids for Ne and Kr adlayers, one of them is given by a
typical behavior of the nearest ... | cond-mat_mtrl-sci |
Intrinsic interfacial van der Waals monolayers and their effect on the
high-temperature superconductor FeSe/SrTiO$_3$: The sensitive dependence of monolayer materials on their environment often
gives rise to unexpected properties. It was recently demonstrated that
monolayer FeSe on a SrTiO$_3$ substrate exhibits a mu... | cond-mat_mtrl-sci |
A meta-analysis of the mechanical properties of ice-templated ceramics
and metals: Ice templating, also known as freeze casting, is a popular shaping route for
macroporous materials. Over the past 15 years, it has been widely applied to
various classes of materials, and in particular ceramics. Many formulation and
pr... | cond-mat_mtrl-sci |
Tunable surface configuration of skyrmion lattices in cubic helimagnets: In bulk helimagnets, the presence of magnetic skyrmion lattices is always
accompanied by a periodic stress field due to the intrinsic magnetoelastic
coupling. The release of this nontrivial stress field at the surface causes a
periodic displacemen... | cond-mat_mtrl-sci |
Spin splitting and strain in epitaxial monolayer WSe$_2$ on graphene: We present the electronic and structural properties of monolayer WSe$_{2}$
grown by pulsed-laser deposition on monolayer graphene (MLG) on SiC. The spin
splitting in the WSe$_{2}$ valence band at $\overline{\mathrm{K}}$ was
$\Delta_\mathrm{SO}=0.469\... | cond-mat_mtrl-sci |
Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene: Carbon allotropes have a large family of materials with varieties of crystal
structures and properties and can realize different topological phases. Using
first principles calculations, we predict a new two-dimensional (2D) carbon
allotrope, namel... | cond-mat_mtrl-sci |
Thickness of the air-water interface from first-principles
simulation-based hydrogen bond dynamics: The thickness of the air-water interface is determined by interface hydrogen
bond (HB) dynamics. By density functional theory-based molecular dynamics
(DFTMD) simulations, two extreme cases of the interface HB dynamics... | cond-mat_mtrl-sci |
Chemical trends of substitutional transition metal dopants in diamond:
an ab initio study: The electronic and magnetic properties of neutral substitutional
transition-metal dopants in dia- mond are calculated within density functional
theory using the generalized gradient approximation to the exchange-correlation
pot... | cond-mat_mtrl-sci |
Brillouin zone spin filtering mechanism of enhanced TMR and correlation
effects in Co(0001)/h-BN/Co(0001) magnetic tunnel junction: The 'Brillouin zone spin filtering' mechanism of enhanced tunneling
magnetoresistance (TMR) is described for magnetic tunnel junctions (MTJ) and
studied on an example of the MTJ with hcp... | cond-mat_mtrl-sci |
Effect of Layer-Stacking on the Electronic Structure of Graphene
Nanoribbons: The evolution of electronic structure of graphene nanoribbons (GNRs) as a
function of the number of layers stacked together is investigated using
\textit{ab initio} density functional theory (DFT) including interlayer van der
Waals interact... | cond-mat_mtrl-sci |
Raman thresholds and rigid to floppy transitions in calcium silicate
glasses: Alkaline earth silicate glasses $xCaO-(1-x)SiO_2$ exhibit a well marked
threshold in Raman lineshapes which can be related to the onset of network
rigidity as the concentration of calcium oxide $x$ is decreased. The present
results are anal... | cond-mat_mtrl-sci |
Theoretical assessment on the possibility of constraining point defect
energetics by pseudo-phase transition pressures: Making use of the energetics and equations of state of defective uranium
dioxide that calculated with first-principles method, we demonstrate a
possibility of constraining the formation energy of po... | cond-mat_mtrl-sci |
One million percent tunnel magnetoresistance in a magnetic van der Waals
heterostructure: We report the observation of a very large negative magnetoresistance effect
in a van der Waals tunnel junction incorporating a thin magnetic semiconductor,
CrI3, as the active layer. At constant voltage bias, current increases b... | cond-mat_mtrl-sci |
Van der Waals Stacking Induced Topological Phase Transition in Layered
Ternary Transition Metal Chalcogenides: Novel materials with nontrivial electronic and photonic band topology are
crucial for realizing novel devices with low power consumption and heat
dissipation, and quantum computing free of decoherence. Here ... | cond-mat_mtrl-sci |
Unconventional Fermi surface spin textures in the Bi_xPb_{1-x}/Ag(111)
surface alloy: The Fermi and Rashba energies of surface states in the Bi_xPb_{1-x}/Ag(111)
alloy can be tuned simultaneously by changing the composition parameter x. We
report on unconventional Fermi surface spin textures observed by spin and
angl... | cond-mat_mtrl-sci |
Low In solubility and band offsets in the small-$x$
$β$-Ga$_2$O$_3$/(Ga$_{1-x}$In$_x$)$_2$O$_3$ system: Based on first-principles calculations, we show that the maximum reachable
concentration $x$ in the (Ga$_{1-x}$In$_x$)$_2$O$_3$ alloy in the low-$x$
regime (i.e. In solubility in $\beta$-Ga$_2$O$_3$) is around 10%.... | cond-mat_mtrl-sci |
Spin-wave stiffness and micromagnetic exchange interactions expressed by
means of the KKR Green function approach: We represent an approach to calculate micromagnetic model parameters such as
the tensor of exchange stiffness, Dzyaloshinskii-Moriya interaction (DMI) as
well as spin-wave stiffness. The scheme is based ... | cond-mat_mtrl-sci |
DC Resistance Degradation of SrTiO$_3$: The Role of Virtual-Cathode
Needles and Oxygen Bubbles: This study of highly accelerated lifetime tests of SrTiO$_3$, a model
semiconducting oxide, is motivated by the interest in reliable multilayer
ceramic capacitors and resistance-switching thin-film devices. Our analytical
... | cond-mat_mtrl-sci |
Insights into the structural symmetry of single-crystal YCrO$_3$ from
synchrotron X-ray diffraction: We report on the crystallographic information such as lattice parameters,
atomic positions, bond lengths and angles, and local crystalline distortion
size and mode of single-crystal YCrO$_3$ compound by a high-resolut... | cond-mat_mtrl-sci |
Prediction of Chlorine and Fluorine Crystal Structures at High Pressure
Using Symmetry Driven Structure Search with Geometric Constraints: The high-pressure properties of fluorine and chlorine are not yet well
understood because both are highly reactive and volatile elements, which has
made conducting diamond anvil c... | cond-mat_mtrl-sci |
Combining experiments on luminescent centres in hexagonal boron nitride
with the polaron model and ab initio methods towards the identification of
their microscopic origin: The two-dimensional material hexagonal boron nitride (hBN) hosts luminescent
centres with emission energies of 2 eV which exhibit pronounced ph... | cond-mat_mtrl-sci |
High-order harmonic generation in solid $\rm \bf C_{60}$: High harmonic generation (HHG) has unleashed the power of strong laser
physics in solids. Here we investigate HHG from a large system, solid C$_{60}$,
with 240 valence electrons engaging harmonic generation at each crystal
momentum, the first of this kind. We em... | cond-mat_mtrl-sci |
Excitonic Photoluminescence properties of nanocrystalline GaSb and
Ga0.62In0.38Sb embedded in silica films: The GaSb and Ga0.62In0.38Sb nanocrystals were embedded in the SiO2 films by
radio-frequency magnetron co-sputtering and were grown on GaSb and Si
substrates at different temperatures. We present results on the ... | cond-mat_mtrl-sci |
Self-assembly of Nanometer-scale Magnetic Dots with Narrow Size
Distributions on an Insulating Substrate: The self-assembly of iron dots on the insulating surface of NaCl(001) is
investigated experimentally and theoretically. Under proper growth conditions,
nanometer-scale magnetic iron dots with remarkably narrow si... | cond-mat_mtrl-sci |
Electronic structure and optical properties of lightweight metal
hydrides: We study the electronic structures and dielectric functions of the simple
hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6,
LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory
and GW calcul... | cond-mat_mtrl-sci |
3D versus 2D domain wall interaction in ideal and rough nanowires: The interaction between transverse magnetic domain walls (TDWs) in planar
(2D) and cylindrical (3D) nanowires is examined using micromagnetic
simulations. We show that in perfect and surface deformed wires the free TDWs
behave differently, as the 3D TDW... | cond-mat_mtrl-sci |
Effective density of states map of undoped microcrystalline Si films: a
combined experimental and numerical simulation approach: The phototransport properties of plasma deposited highly crystalline undoped
hydrogenated microcrystalline silicon films were studied by measuring the
steady state photoconductivity (SSPC) ... | cond-mat_mtrl-sci |
Domains and ferroelectric switching pathways in Ca$_3$Ti$_2$O$_7$ from
first principles: Hybrid improper ferroelectricity, where an electrical polarization can be
induced via a trilinear coupling to two non-polar structural distortions of
different symmetry, has recently been experimentally demonstrated for the first... | cond-mat_mtrl-sci |
Can CF(3)-functionalized La@C(60) be isolated experimentally and become
superconducting?: Superconducting behavior even under harsh ambient conditions is expected to
occur in La@C(60) if it could be isolated from the primary metallofullerene
soot when functionalized by CF(3) radicals. We use ab initio density functio... | cond-mat_mtrl-sci |
Temperature Dependence of the Energy Levels of Methylammonium Lead
Iodide Perovskite from First Principles: Environmental effects and intrinsic energy-loss processes lead to
fluctuations in the operational temperature of solar cells, which can
profoundly influence their power conversion efficiency. Here we determine ... | cond-mat_mtrl-sci |
Electronic structure and enhanced visible light absorption of N,
B-codoped TiO2: We present the GGA+U calculations to investigate the electronic structure and
visible light absorption of the N, B-codoped anatase TiO2. The NsBi
(substitutional N, interstitial B) codoped TiO2 produces significant Ti 3d and
N 2p mid-gap... | cond-mat_mtrl-sci |
Human-in-the-loop: The future of Machine Learning in Automated Electron
Microscopy: Machine learning methods are progressively gaining acceptance in the electron
microscopy community for de-noising, semantic segmentation, and dimensionality
reduction of data post-acquisition. The introduction of the APIs by major
ins... | cond-mat_mtrl-sci |
Is Cement a Glassy Material?: The nature of Calcium--Silicate--Hydrate (C--S--H), the binding phase of
cement, remains a controversial question. In particular, contrary to the former
crystalline model, it was recently proposed that its nanoscale structure was
actually amorphous. To elucidate this issue, we analyzed the... | cond-mat_mtrl-sci |
Computationally-driven, high throughput identification of CaTe and
Li$_\textrm{3}$Sb as promising candidates for high mobility $p$-type
transparent conducting materials: High-performance $p$-type transparent conducting materials (TCMs) must
exhibit a rare combination of properties including high mobility, transpare... | cond-mat_mtrl-sci |
Preparation of poly(sodium acrylate-co-acrylamide) superabsorbent
copolymer via alkaline hydrolysis of acrylamide using microwave irradiation: In this paper we present a new one-pot synthesis method of
poly(acrylate-co-acrylamide) superabsorbent polymer via partial alkaline
hydrolysis of acrylamide using microwave ir... | cond-mat_mtrl-sci |
Electronic and optical properties of the fully and partially inverse
CoFe$_{2}$O$_{4}$ spinel from first principles calculations including
many-body effects: Using density functional theory (DFT) calculations and state-of-the-art
many-body perturbation theory, we investigate the electronic and optical
properties of... | cond-mat_mtrl-sci |
Statistical Analysis of Contacts to Synthetic Monolayer MoS2: Two-dimensional (2D) semiconductors are promising candidates for scaled
transistors because they are immune to mobility degradation at the monolayer
limit. However, sub-10 nm scaling of 2D semiconductors, such as MoS2, is
limited by the contact resistance. I... | cond-mat_mtrl-sci |
Thermodynamic driving force in the formation of hexagonal-diamond Si and
Ge nanowires: The metastable hexagonal-diamond phase of Si and Ge (and of SiGe alloys)
displays superior optical properties with respect to the cubic-diamond one. The
latter is the most stable and popular one: growing hexagonal-diamond Si or Ge
... | cond-mat_mtrl-sci |
Extended Lagrangian formulation of time-reversible Born-Oppenheimer
molecular dynamics for higher-order symplectic integration: A Lagrangian generalization of time-reversible Born-Oppenheimer molecular
dynamics [Niklasson et al., Phys. Rev. Lett. vol. 97, 123001 (2006)] is
proposed. The Lagrangian includes extended e... | cond-mat_mtrl-sci |
Interfacial and Surface Magnetism in Epitaxial NiCo2O4(001)/MgAl2O4
Films: NiCo2O4 (NCO) films grown on MgAl2O4 (001) substrates have been studied using
magnetometry, x-ray magnetic circular dichroism (XMCD) based on x-ray
absorption spectroscopy, and spin-polarized inverse photoemission spectroscopy
(SPIPES) with va... | cond-mat_mtrl-sci |
The strain-induced transitions of the piezoelectric, pyroelectric and
electrocaloric properties of the CuInP$_2$S$_6$ films: The low-dimensional ferroelectrics, ferrielectrics and antiferroelectrics are
of urgent scientific interest due to their unusual polar, piezoelectric,
electrocaloric and pyroelectric properties... | cond-mat_mtrl-sci |
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