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Orientation before destruction. A multiscale molecular dynamics study: The emergence of ultra-fast X-ray free-electron lasers opens the possibility
of imaging single molecules in the gas phase at atomic resolution. The main
disadvantage of this imaging technique is the unknown orientation of the sample
exposed to the X... | cond-mat_mtrl-sci |
Giant electrophononic response in PbTiO$_3$ by strain engineering: We demonstrate theoretically how, by imposing epitaxial strain in a
ferroelectric perovskite, it is possible to achieve a dynamical control of
phonon propagation by means of external electric fields, which yields a giant
electrophononic response, i.e. t... | cond-mat_mtrl-sci |
The Benefits of Trace Cu in Wrought Al-Mg Alloys: The softening and strengthening contributions in pre-deformed and aged
Al-Mg-Cu alloys containing 3wt.%Mg and 0.5wt.%Cu are evaluated by a combination
of microscopy, mechanical testing and modelling. A refined phenomenological
model for the work hardening response, acco... | cond-mat_mtrl-sci |
Modeling of Nucleation Processes: Nucleation is the onset of a first-order phase transition by which a
metastable phase transforms into a more stable one. Such a phase transition
occurs when an initial system initially in equilibrium is destabilized by the
change of an external parameter like the temperature or the pre... | cond-mat_mtrl-sci |
Brownian Motion of Graphene: We study the Brownian motion (BM) of optically trapped graphene flakes. These
orient orthogonal to the light polarization, due to the optical constants
anisotropy. We explain the flake dynamics, measure force and torque constants
and derive a full electromagnetic theory of optical trapping.... | cond-mat_mtrl-sci |
Modification of electron states in CdTe absorber due to a buffer layer
in CdS/CdTe solar cells: By application of the ac admittance spectroscopy method, the defect state
energy distributions were determined in CdTe incorporated in thin film solar
cell structures concluded on ZnO, ZnSe, and ZnS buffer layers. Together... | cond-mat_mtrl-sci |
Hafnia for analog memristor: Influence of stoichiometry and crystalline
structure: The highly non-linear switching behavior of hafnia memristor actually hinders
its wide application in neuromorphic computing. Theoretical understanding into
its switching mechanism has been focused on the processes of conductive
filame... | cond-mat_mtrl-sci |
Quantitative characterization of surface topography using spectral
analysis: Roughness determines many functional properties of surfaces, such as
adhesion, friction, and (thermal and electrical) contact conductance. Recent
analytical models and simulations enable quantitative prediction of these
properties from knowl... | cond-mat_mtrl-sci |
Domain Dynamics in Piezoresponse Force Microscopy: Quantitative
Deconvolution and Hysteresis Loop Fine Structure: Domain dynamics in the Piezoresponse Force Spectroscopy (PFS) experiment is
studied using the combination of local hysteresis loop acquisition with
simultaneous domain imaging. The analytical theory for P... | cond-mat_mtrl-sci |
Effect of nitrogen introduced at the SiC/SiO$_2$ interface and SiC side
on the electronic states by first-principles calculation: In this study, using first-principles calculations, we investigate the
behavior of electrons at the SiC/SiO$_2$ interface when nitrogen is introduced
as a dopant within a few nm of the SiC... | cond-mat_mtrl-sci |
Selection of strain and fitting schemes for calculating higher-order
elastic constants: Criteria of selecting strain and fitting schemes are proposed for the
calculation of higher-order elastic constants more efficiently, robustly and
accurately. As demonstrated by the third-order elastic constants (TOECs) of
diamond... | cond-mat_mtrl-sci |
Disordered Hyperuniform Solid State Materials: Disordered hyperuniform (DHU) states are recently discovered exotic states of
condensed matter. DHU systems are similar to liquids or glasses in that they
are statistically isotropic and lack conventional long-range translational and
orientational order. On the other hand,... | cond-mat_mtrl-sci |
Properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ Metallic Glasses: Recent studies (J. Alloys Compd. 695 (2017) 2661) of the electronic structure
and properties of $(TiZrNbCu)_{1-x}$$Ni_{x}$ (x$\leq$0.25) amorphous high
entropy alloys (a-HEA) have been extended to x=0.5 in order to compare
behaviours of a-HEA and conventional N... | cond-mat_mtrl-sci |
Equivalent circuit representation of hysteresis in solar cells that
considers interface charge accumulation: Potential cause of hysteresis in
perovskite solar cells: If charge carriers accumulate in the charge transport layer of a solar cell,
then the transient response of the electric field that originates from th... | cond-mat_mtrl-sci |
Ferrous Metal Matrix Composites Status Scope and Challenges: The present paper is an effort to culminate the status, scopes and challenges
in the development of ferrous metal matrix composites (FMMCs). The FMMCs are
old but less in use than the non-ferrous metal matrix composites (NFMMCs), as
far as literature and actu... | cond-mat_mtrl-sci |
Universal solvent restructuring induced by colloidal nanoparticles: Colloidal nanoparticles, used for applications from catalysis and energy
applications to cosmetics, are typically embedded in matrixes or dispersed in
solutions. The entire particle surface, which is where reactions are expected
to occur, is thus expos... | cond-mat_mtrl-sci |
Calculation of the specific heat in ultra-thin free-standing silicon
membranes: The specific heat of ultra-thin free-standing membranes is calculated using
the elastic continuum model. We first obtain the dispersion relations of the
discrete set of acoustic modes in the system. The specific heat is then
calculated by... | cond-mat_mtrl-sci |
Sensitive electronic correlation effects on electronic properties in
ferrovalley material Janus FeClF monolayer: The electronic correlation may have essential influence on electronic
structures in some materials with special structure and localized orbital
distribution. In this work, taking Janus monolayer FeClF as a... | cond-mat_mtrl-sci |
Structure-dependent exchange in the organic magnets Cu(II)Pc and
Mn(II)Pc: We study exchange couplings in the organic magnets copper(II) phthalocyanine
(Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of
Green's function perturbation theory and \textsl{ab initio} density-functional
theory (DFT)... | cond-mat_mtrl-sci |
Can we predict interface dipoles based on molecular properties?: We apply high-throughput DFT calculations and symbolic regression to hybrid
inorganic/organic interfaces with the intent to extract physically meaningful
correlations between the adsorption-induced work function modifications and the
properties of the con... | cond-mat_mtrl-sci |
Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated
inside Ultra-Narrow, Single-Walled Carbon Nanotubes: Extreme nanowires (ENs) represent the ultimate class of crystals: They are
the smallest possible periodic materials. With atom-wide motifs repeated in one
dimension (1D), they offer a privileged ... | cond-mat_mtrl-sci |
Two-dimensional modeling of the self-limiting oxidation in silicon and
tungsten nanowires: Self-limiting oxidation of nanowires has been previously described as a
reaction- or diffusion-controlled process. In this letter, the concept of
finite reactive region is introduced into a diffusion-controlled model, based
upo... | cond-mat_mtrl-sci |
Raman and Far Infrared Synchrotron Nanospectroscopy of Layered
Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry
Crossover: Talc is an insulating layered material that is stable at ambient conditions
and has high-quality basal cleavage, which is a major advantage for its use in
van der Waal... | cond-mat_mtrl-sci |
Nearly triple nodal point topological phase in half-metallic GdN: Recent developments in topological semimetals open a way to realize
relativistic dispersions in condensed matter systems. One recently studied type
of topological feature is the "triple nodal point" where three bands become
degenerate. In contrast to Wey... | cond-mat_mtrl-sci |
Will Zigzag Graphene Nanoribbon Turn to Half Metal under Electric Field?: At B3LYP level of theory, we predict that the half-metallicity in zigzag edge
graphene nanoribbon (ZGNR) can be realized when an external electric field is
applied across the ribbon. The critical electric field to induce the
half-metallicity decr... | cond-mat_mtrl-sci |
Promising photovoltaic efficiency of a layered silicon oxide crystal
Si$_{3}$O: Computational searching and screening of new functional materials exploiting
earth abundant elements can accelerate developments of their energy
applications. Based on a state-of-the-art materials search algorithm and ab
initio calculatio... | cond-mat_mtrl-sci |
Viscoelastic Constitutive Artificial Neural Networks (vCANNs) $-$ a
framework for data-driven anisotropic nonlinear finite viscoelasticity: The constitutive behavior of polymeric materials is often modeled by finite
linear viscoelastic (FLV) or quasi-linear viscoelastic (QLV) models. These
popular models are simplifi... | cond-mat_mtrl-sci |
Na9Bi5Os3O24: A Unique Diamagnetic Oxide Featuring a Pronouncedly
Jahn-Teller Compressed Octahedral Coordination of Osmium(VI): The Jahn-Teller theorem constitutes one of the most popular and stringent
concepts, applicable to all fields of chemistry. In open shell transition
elements chemistry and physics, 3d4, 3d9, ... | cond-mat_mtrl-sci |
Bulk and surface properties of the Ruddlesden-Popper oxynitride
Sr$_2$TaO$_3$N: Oxynitrides with the perovskite structure are promising candidates for
photocatalysis under visible light due to their appropriate optical and
electronic properties. Recently, layered perovskites have attracted attention
for their improve... | cond-mat_mtrl-sci |
Understanding atom probe's analytical performance for iron oxides using
correlation histograms and ab initio calculations: Field evaporation from ionic or covalently bonded materials often leads to
the emission of molecular ions. The metastability of these molecular ions,
particularly under the influence of the inten... | cond-mat_mtrl-sci |
Sensitivity of the MnTe valence band to orientation of magnetic moments: An effective model of the hexagonal (NiAs-structure) manganese telluride
valence band in the vicinity of the A-point of the Brillouin zone is derived.
It is shown that while for the usual antiferromagnetic order (magnetic moments
in the basal plan... | cond-mat_mtrl-sci |
Parent grain reconstruction from partially or fully transformed
microstructures in MTEX: A versatile generic framework for parent grain reconstruction from fully or
partially transformed child microstructures was integrated into the open-source
crystallographic toolbox MTEX. The framework extends traditional parent g... | cond-mat_mtrl-sci |
Novel superhard structures of high-pressure C-N compounds: Through machine learning force field accelerated structure search combined
with first-principles calculations, we have studied the structures of new C-N
compounds with different stoichiometric ratios, and found twelve new superhard
C-N compounds, the energies o... | cond-mat_mtrl-sci |
Fabrication of ice-templated tubes by rotational freezing:
microstructure, strength, and permeability: We demonstrate a facile and scalable technique, rotational freezing, to
produce porous tubular ceramic supports with radially aligned porosity. The
method is based on a conventional ice-templating process in a rotat... | cond-mat_mtrl-sci |
Giant anomalous Hall effect from spin-chirality scattering in a chiral
magnet: The electrical Hall effect can be significantly enhanced through the
interplay of the conduction electrons with magnetism, which is known as the
anomalous Hall effect (AHE). Whereas the mechanism related to band topology has
been intensive... | cond-mat_mtrl-sci |
Transport between metals and magnetic insulators: We derive the Onsager response matrix of fluctuation-mediated spin-collinear
transport through a ferromagnetic insulator and normal metal interface driven
by a temperature difference, spin accumulation, or magnetic field. We predict
magnon-squeezing spin currents, magne... | cond-mat_mtrl-sci |
Cesium Enhances Long-Term Stability of Lead Bromide Perovskite-Based
Solar Cells: Direct comparison between perovskite-structured hybrid organic-inorganic -
methyl ammonium lead bromide (MAPbBr3) and all-inorganic cesium lead bromide
(CsPbBr3), allows identifying possible fundamental differences in their
structural, ... | cond-mat_mtrl-sci |
Quantum Composites with the Functionality Defined by the
Charge-Density-Wave Phase Transitions: We demonstrate a unique class of advanced materials - quantum composites
based on polymers with fillers comprised of a van der Waals quantum material
that reveals multiple charge-density-wave quantum condensate phases. Mat... | cond-mat_mtrl-sci |
Thermal conductivity of perovskite KTaO3 and PbTiO3 from first
principles: The low thermal conductivity of piezoelectric perovskites is a challenge for
high power transducer applications. We report first principles calculations of
the thermal conductivity of ferroelectric PbTiO$_3$ and the cubic nearly
ferroelectric ... | cond-mat_mtrl-sci |
Enhanced Born Charge and Proximity to Ferroelectricity in Thallium
Halides: Electronic structure and lattice dynamics calculations on thallium halides
show that the Born effective charges in these compounds are more than twice
larger than the nominal ionic charges. This is a result of cross-band-gap
hybridization bet... | cond-mat_mtrl-sci |
Acousto-electric Characteristics of Periodically Poled Ferroelectric
Plate: A multidomain two-dimensional periodically poled ferroelectric plate vibrator
is reported for the first time. The theoretical calculations, computer
simulations by the Finite Element Method and experimental data from the lithium
tantalite sam... | cond-mat_mtrl-sci |
Chemical gradients across phase boundaries between martensite and
austenite in steel studied by atom probe tomography and simulation: Partitioning at phase boundaries of complex steels is important for their
properties. We present atom probe tomography results across martensite /
austenite interfaces in a precipitati... | cond-mat_mtrl-sci |
Ferroelectricity induced by acentric spin-density waves in YMn$_2$O$_5$: The commensurate and incommensurate magnetic structures of the
magnetoelectric system YMn$_{2}$O$_{5}$, as determined from neutron
diffraction, were found to be spin-density waves lacking a global center of
symmetry. We propose a model, based on a... | cond-mat_mtrl-sci |
Effects of CdCl$_2$ treatment on the local electronic properties of
polycrystalline CdTe measured with photoemission electron microscopy: To investigate the effects of CdCl$_2$ treatment on the local electronic
properties of polycrystalline CdTe films, we conducted a photoemission electron
microscopy (PEEM) study of ... | cond-mat_mtrl-sci |
Verification of Wiedemann-Franz law in silver with moderate residual
resistivity ratio: Electrical and thermal transport were studied in a vacuum-annealed
polycrystalline silver wire with residual resistivity ratio 200-400, in the
temperature range 0.1-1.2K and in magnetic fields up to 5T. Both at zero field
and at 5... | cond-mat_mtrl-sci |
A numerical strategy for coarse-graining two-dimensional atomistic
models at finite temperature: the membrane case: We present a numerical strategy to compute ensemble averages of
coarse-grained two-dimensional membrane-like models. The approach consists in
generalizing to these two-dimensional models a one-dimension... | cond-mat_mtrl-sci |
A detailed analysis of impact collision ion scattering spectroscopy of
bismuth selenide: Impact collision ion scattering spectroscopy (ICISS), which is a variation of
low energy ion scattering (LEIS) that employs large scattering angles, is
performed on Bi2Se3 surfaces prepared by ion bombardment and annealing (IBA).... | cond-mat_mtrl-sci |
Valley Degree of Freedom in Two-Dimensional van der Waals Materials: Layered materials can possess valleys that are indistinguishable from one
another except for the momentum. These valleys are individually addressable in
momentum space at the K and K' points in the first Brillouin zone. Such valley
addressability open... | cond-mat_mtrl-sci |
Multiferroicity and hydrogen-bond ordering in (C2H5NH3)2CuCl4 featuring
dominant ferromagnetic interactions: We demonstrate that ethylammonium copper chloride, (C2H5NH3)2CuCl4, a member
of the hybrid perovskite family is an electrically polar and magnetic compound
with dielectric anomaly around the Curie point (247 K... | cond-mat_mtrl-sci |
Theory of domain structure in ferromagnetic phase of diluted magnetic
semiconductors near the phase transition temperature: We discuss the influence of disorder on domain structure formation in
ferromagnetic phase of diluted magnetic semiconductors (DMS) of p-type. Using
analytical arguments we show the existence of ... | cond-mat_mtrl-sci |
Cathodoluminescence spectroscopy of monolayer hexagonal boron nitride: Cathodoluminescence (CL) spectroscopy is a powerful technique for studying
emission properties of optoelectronic materials because CL is free from
excitable bandgap limits and from ambiguous signals due to simple light
scattering and resonant Raman ... | cond-mat_mtrl-sci |
Crystallization Mechanism Tuned Phase-Change Materials: Quantum Effect
on Te-Terminated Boundary: While phase-change materials (PCMs) composed of chalcogenide have different
crystallization mechanisms (CM), such as nucleation-dominated Ge2Sb2Te5 (GST)
and growth-dominated GeTe (GT), revealing the essential reason of ... | cond-mat_mtrl-sci |
Role of polyhedron unit in distinct photodynamics of zero-dimensional
organic-inorganic hybrid tin halide compounds: The zero-dimensional (0D) metal halides comprise periodically distributed and
isolated metal-halide polyhedra, which act as the smallest inorganic quantum
systems and can accommodate quasi-localized Fr... | cond-mat_mtrl-sci |
Quantum transport evidence of the boundary states and Lifshitz
transition in Bi$_4$Br$_4$: The quasi-one-dimensional van der Waals compound Bi$_4$Br$_4$ was recently
found to be a promising high-order topological insulator with exotic electronic
states. In this paper, we study the electrical transport properties of
B... | cond-mat_mtrl-sci |
Formation of cBN nanocrystals by He+ implantations of hBN: The structural modifications of polycrystalline hexagonal boron nitride
implanted with He+ ion beams at energies between 200 keV and 1.2 MeV to
fluences of 1.0 \times 1017 ions \cdot cm-2 were investigated using micro-Raman
spectroscopy. The measured Raman spec... | cond-mat_mtrl-sci |
Interlayer Configurations in Twisted Bilayers of Folded Graphene: The folding of monolayer graphene leads to new layered systems, termed
twisted bilayer graphene (TBG), generally displaying a certain interlayer
rotation away from crystallographic alignment. We here present an atomic force
microscopy study on folded gra... | cond-mat_mtrl-sci |
ATiO$_{3}$/TiO (A=Pb, Sn) superlattice: bridging ferroelectricity and
conductivity: We propose to insert TiO layers to perovskite ATiO$_{3}$ to form a
superlattice and use first-principles calculations to investigate its basic
properties. Our computational analysis shows that the structure, which consists
of repeated... | cond-mat_mtrl-sci |
Chemical functionalization on planar polysilane and graphane: Two dimensional materials are important for electronics applications. A
natural way for electronic structure engineering on two dimensional systems is
on-plane chemical functionalization. Based on density functional theory, we
study the electronic structures... | cond-mat_mtrl-sci |
Single crystal growth of TIMETAL LCB titanium alloy by a floating zone
method: The methodology of single crystal growth of metastable $\beta$-Ti alloy
TIMETAL LCB in an optical floating zone furnace is presented in this paper.
Chemical compositions of both precursor material and single crystals were
checked. It was f... | cond-mat_mtrl-sci |
Machine learning driven simulated deposition of carbon films: from
low-density to diamondlike amorphous carbon: Amorphous carbon (a-C) materials have diverse interesting and useful
properties, but the understanding of their atomic-scale structures is still
incomplete. Here, we report on extensive atomistic simulation... | cond-mat_mtrl-sci |
Many-body Green's function GW and Bethe-Salpeter study of the optical
excitations in a paradigmatic model dipeptide: We study within the many-body Green's function GW and Bethe-Salpeter
formalisms the excitation energies of a paradigmatic model dipeptide, focusing
on the four lowest-lying local and charge-transfer ex... | cond-mat_mtrl-sci |
The electronic structure of liquid water within density functional
theory: In the last decade, computational studies of liquid water have mostly
concentrated on ground state properties. However recent spectroscopic
measurements have been used to infer the structure of water, and the
interpretation of optical and x-ra... | cond-mat_mtrl-sci |
Classical potential describes martensitic phase transformations between
the $α$, $β$ and $ω$ titanium phases: A description of the martensitic transformations between the $\alpha$,
$\beta$ and $\omega$ phases of titanium that includes nucleation and growth
requires an accurate classical potential. Optimization of the... | cond-mat_mtrl-sci |
Sub-ps thermionic electron injection effects on exciton-formation
dynamics at a van der Waals semiconductor/metal interface: Inorganic van der Waals bonded semiconductors like transition metal
dichalcogenides are subject of intense research due to their electronic and
optical properties which are promising for next-g... | cond-mat_mtrl-sci |
Transformation kinetics of alloys under non-isothermal conditions: The overall solid-to-solid phase transformation kinetics under non-isothermal
conditions has been modeled by means of a differential equation method. The
method requires provisions for expressions of the fraction of the transformed
phase in equilibrium ... | cond-mat_mtrl-sci |
Combined SANS and SAXS study of the action of ultrasound on the
structure of amorphous zirconia gels: In the present work, we have studied for the first time the combined effect
of both sonication and precipitation pH on the structure of amorphous zirconia
gels synthesized from zirconium(IV) propoxide. The techniques... | cond-mat_mtrl-sci |
Thermoelectric properties of marcasite and pyrite FeX$_2$(X=Se,Te): A
first principle study: Electronic structure and thermoelectric properties of marcasite (m) and
synthetic pyrite (p) phases of FeX$_2$ (X=Se,Te) have been investigated using
first principles density functional theory and Boltzmann transport equation... | cond-mat_mtrl-sci |
Production of Gas Phase Zinc Oxide Nanoclusters by Pulsed Laser Ablation: We present experimental results on the photoluminescence (PL) of
gas-suspended zinc oxide nanoclusters prepared during ablation of sintered ZnO
targets by a pulsed ArF laser in the presence of oxygen ambient gas. The PL
spectra in the UV spectral... | cond-mat_mtrl-sci |
First Principles Study of the Giant Magnetic Anisotropy Energy in Bulk
Na4IrO4: In 5d transition metal oxides, novel properties arise from the interplay of
electron correlations and spin--orbit interactions. Na4IrO4, where 5d
transition-metal Ir atom occupies the center of the square-planar coordination
environment, ... | cond-mat_mtrl-sci |
Electronic, transport and optical properties of monolayer $α$ and
$β-$GeSe: A first-principles study: The extraordinary properties and the novel applications of black phosphorene
induce the research interest on the monolayer group-IV monochalcogenides. Here
using the first-principles calculations, we systematically i... | cond-mat_mtrl-sci |
The commensurate phase of multiferroic HoMn2O5 studied by X-ray magnetic
scattering: The commensurate phase of multiferroic HoMn2O5 was studied by X-ray magnetic
scattering, both off resonance and in resonant conditions at the Ho-L3 edge.
Below 40 K, magnetic ordering at the Ho sites is induced by the main Mn
magneti... | cond-mat_mtrl-sci |
Electron emission from plasmonically induced Floquet bands at metal
surfaces: We explore the possibility of existence of plasmonically generated electronic
Floquet bands at metal surfaces by studying the gauge transformed
electron-surface plasmon interaction in the prepumped plasmonic coherent state
environment. Thes... | cond-mat_mtrl-sci |
A critical study of the elastic properties and stability of Heusler
compounds: Phase change and tetragonal $X_{2}YZ$ compounds: In the present work, the elastic constants and derived properties of
tetragonal and cubic Heusler compounds were calculated using the high accuracy
of the full-potential linearized augmented... | cond-mat_mtrl-sci |
Cubic-scaling iterative solution of the Bethe-Salpeter equation for
finite systems: The Bethe-Salpeter equation (BSE) is currently the state of the art in the
description of neutral electron excitations in both solids and large finite
systems. It is capable of accurately treating charge-transfer excitations that
pres... | cond-mat_mtrl-sci |
THz emission from Co/Pt bilayers with varied roughness, crystal
structure, and interface intermixing: Femtosecond laser excitation of a Co/Pt bilayer results in the efficient
emission of picosecond THz pulses. Two known mechanisms for generating THz
emission are spin-polarized currents through a Co/Pt interface, resu... | cond-mat_mtrl-sci |
Investigation of thickness dependent composition of boron carbide thin
films by resonant soft x-ray reflectivity: Boron carbide thin films of different thicknesses deposited by ion beam
sputtering were studied. The deposited films were characterized by grazing
incidence hard x-ray reflectivity (GIXR), resonant soft x... | cond-mat_mtrl-sci |
Magnetic ordering and fluctuation in kagome lattice antiferromagnets, Fe
and Cr jarosites: Jarosite family compounds, KFe_3(OH)_6(SO_4)_2, (abbreviate Fe jarosite), and
KCr_3(OH)_6(SO_4)_2, (Cr jarosite), are typical examples of the Heisenberg
antiferromagnet on the kagome lattice and have been investigated by means ... | cond-mat_mtrl-sci |
A Temporal Filter to Extract Doped Conducting Polymer Information
Features from an Electronic Nose: Identifying relevant machine-learning features for multi-sensing platforms is
both an applicative limitation to recognize environments and a necessity to
interpret the physical relevance of transducers' complementarity... | cond-mat_mtrl-sci |
Electronic structure and properties of pure and doped $ε$-FeSi
from ab-initio local density theory: Local density calculations of the electronic structure of FeSi,
FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented.
Pure FeSi has a semi-conducting gap of 6 mRy at 0 K.
Effects of temperatur... | cond-mat_mtrl-sci |
Factors influencing graphene growth on metal surfaces: Graphene forms from a relatively dense, tightly-bound C-adatom gas, when
elemental C is deposited on or segregates to the Ru(0001) surface. Nonlinearity
of the graphene growth rate with C adatom density suggests that growth proceeds
by addition of C atom clusters t... | cond-mat_mtrl-sci |
Determining the Fundamental Failure Modes in Ni-rich Lithium Ion Battery
Cathodes: Challenges associated with in-service mechanical degradation of Li-ion
battery cathodes has prompted a transition from polycrystalline to single
crystal cathode materials. Whilst for single crystal materials,
dislocation-assisted crack... | cond-mat_mtrl-sci |
Experimental exploration of ErB$_2$ and SHAP analysis on a
machine-learned model of magnetocaloric materials for materials design: Stimulated by a recent report of a giant magnetocaloric effect in HoB$_2$
found via machine-learning predictions, we have explored the magnetocaloric
properties of a related compound ErB$... | cond-mat_mtrl-sci |
Origin of training effect of exchange bias in Co/CoO due to irreversible
thermoremanent magnetization of the magnetically diluted antiferromagnet: The irreversible thermoremanent magnetization of a sole, magnetically diluted
epitaxial antiferromagnetic Co$_{1-y}$O(100) layer is determined by the mean of
its thermorem... | cond-mat_mtrl-sci |
Intermittency in aging: The fluctuation-dissipation relation (FDR) is measured on the dielectric
properties of a gel (Laponite) and of a polymer glass (polycarbonate). For the
gel it is found that during the transition from a fluid-like to a solid-like
state the fluctuation dissipation theorem is strongly violated. The... | cond-mat_mtrl-sci |
Electronic structure and stability of hydrogen defects in diamond and
boron doped diamond: A density functional theory study: Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied
using density functional theory calculations. The electronic structure and
stability of isolated and paired hydrog... | cond-mat_mtrl-sci |
First-principles based simulations of electronic transmission in
ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ type-II vdW heterointerfaces: Electronic transmission in monolayer ReS$_{2}$ and ReS$_{2}$ based van der
Waals (vdW) heterointerfaces are studied here. Since ReS$_{2}$/WSe$_{2}$ and
ReS$_{2}$/MoSe$_{2}$ type-... | cond-mat_mtrl-sci |
Atomic-Scale Tailoring of Chemisorbed Atomic Oxygen on Epitaxial
Graphene for Graphene-Based Electronic Devices: Graphene, with its unique band structure, mechanical stability, and high
charge mobility, holds great promise for next-generation electronics.
Nevertheless, its zero band gap challenges the control of curr... | cond-mat_mtrl-sci |
Function follows form: From semiconducting to metallic towards
superconducting PbS nanowires by faceting the crystal: In the realm of colloidal nanostructures, with its immense capacity for shape
and dimensionality control, the form is undoubtedly a driving factor for the
tunability of optical and electrical properti... | cond-mat_mtrl-sci |
Quantum effects in graphene monolayers: Path-integral simulations: Path-integral molecular dynamics (PIMD) simulations have been carried out to
study the influence of quantum dynamics of carbon atoms on the properties of a
single graphene layer. Finite-temperature properties were analyzed in the range
from 12 to 2000~K... | cond-mat_mtrl-sci |
Elastic and thermodynamic properties of the shape-memory alloy AuZn: The current work reports on the elastic shear moduli, internal friction, and
the specific heat of the B2 cubic ordered alloy AuZn as a function of
temperature. Measurements were made on single-crystal and polycrystalline
samples using Resonant Ultraso... | cond-mat_mtrl-sci |
Photo-Hall, photorefractive and photomagnetoelectric effects in tungsten
bronzes and related tetragonal ferroelectrics: We present an extensive study of the electric, magnetic and elastic responses
of tetragonal ferroelectrics under illumination, using a new theory
intertwining material and wave symmetries. Optical r... | cond-mat_mtrl-sci |
TC++: First-principles calculation code for solids using the
transcorrelated method: TC++ is a free/libre open-source software of the transcorrelated (TC) method
for first-principles calculation of solids. Here, the TC method is one of the
promising wave-function theories that can be applied to periodic systems with
... | cond-mat_mtrl-sci |
Strain engineering of epitaxial oxide heterostructures beyond substrate
limitations: The limitation of commercially available single-crystal substrates and the
lack of continuous strain tunability preclude the ability to take full
advantage of strain engineering for further exploring novel properties and
exhaustively... | cond-mat_mtrl-sci |
Nanowire growth and sublimation: CdTe quantum dots in ZnTe nanowires: The role of the sublimation of the compound and of the evaporation of the
constituents from the gold nanoparticle during the growth of semiconductor
nanowires is exemplified with CdTe-ZnTe heterostructures. Operating close to
the upper temperature li... | cond-mat_mtrl-sci |
Cyclic Ferroelectric Switching and Quantized Charge Transport in
CuInP$_2$S$_6$: The van der Waals layered ferroelectric CuInP$_2$S$_6$ has been found to
exhibit a variety of intriguing properties arising from the fact that the Cu
ions are unusually mobile in this system. While the polarization switching
mechanism is... | cond-mat_mtrl-sci |
Dzyaloshinskii-Moriya interaction from unquenched orbital angular
momentum: Orbitronics is an emerging and fascinating field that explores the
utilization of the orbital degree of freedom of electrons for information
processing. An increasing number of orbital phenomena are being currently
discovered, with spin-orbit... | cond-mat_mtrl-sci |
Experimental realization of chiral Landau levels in two-dimensional
Dirac cone systems with inhomogeneous effective mass: Chiral zeroth Landau levels are topologically protected bulk states that give
rise to chiral anomaly. Previous discussions on such chiral Landau levels are
based on three-dimensional Weyl degenera... | cond-mat_mtrl-sci |
Designing magnetic properties in CrSBr through hydrostatic pressure and
ligand substitution: The ability to control magnetic properties of materials is crucial for
fundamental research and underpins many information technologies. In this
context, two-dimensional materials are a particularly exciting platform due to
t... | cond-mat_mtrl-sci |
Discovering Equations that Govern Experimental Materials Stability under
Environmental Stress using Scientific Machine Learning: While machine learning (ML) in experimental research has demonstrated
impressive predictive capabilities, inductive reasoning and knowledge
extraction remain elusive tasks, in part because ... | cond-mat_mtrl-sci |
A Bayesian Committee Machine Potential for Organic Nitrogen Compounds: Large-scale computer simulations of chemical atoms are used in a wide range
of applications, including batteries, drugs, and more. However, there is a
problem with efficiency as it takes a long time due to the large amount of
calculation. To solve t... | cond-mat_mtrl-sci |
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