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Driving skyrmions with low threshold current density in Pt/CoFeB thin
film: Magnetic skyrmions are topologically stable spin swirling particle like
entities which are appealing for next generation spintronic devices. The
expected low critical current density for the motion of skyrmions makes them
potential candidates... | cond-mat_mtrl-sci |
Interfacial contribution to the dielectric response in semiconducting
LaBiMn4/3Co2/3O6: Impedance measurements have been performed on a sintered polycrystalline
sample of the perovskite LaBiMn4/3Co2/3O6. Colossal dielectric permittivity
often is measured in this class of semiconducting materials as a result of
extrin... | cond-mat_mtrl-sci |
Stochastic Continuum Models for High--Entropy Alloys with Short-range
Order: High entropy alloys (HEAs) are a class of novel materials that exhibit superb
engineering properties. It has been demonstrated by extensive experiments and
first principles/atomistic simulations that short-range order in the atomic
level ran... | cond-mat_mtrl-sci |
Halogenation induced transition of superconductor-to-semiconductor in
MXene-like MOene with direct band gap and long carrier lifetime: Traditional MXenes with intriguing mechanical and electronic properties,
together with the fertilities of elemental compositions and chemical
decorations have aroused much attentions.... | cond-mat_mtrl-sci |
Structure and Dielectric Properties of Amorphous High-kappa Oxides:
HfO2, ZrO2 and their alloys: High-$\kappa$ metal oxides are a class of materials playing an increasingly
important role in modern device physics and technology. Here we report
theoretical investigations of the properties of structural and lattice
die... | cond-mat_mtrl-sci |
Tight-binding molecular-dynamics studies of defects and disorder in
covalently-bonded materials: Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method
for investigating the atomic-scale structure of materials --- in particular the
interplay between structural and electronic properties --- bridgi... | cond-mat_mtrl-sci |
Resolving diverse oxygen transport pathways across Sr-doped lanthanum
ferrite and metal-perovskite heterostructures: Perovskite structured transition metal oxides are important technological
materials for catalysis and solid oxide fuel cell applications. Their
functionality often depends on oxygen diffusivity and mob... | cond-mat_mtrl-sci |
Development of local plasticity around voids during tensile deformation: Voids can limit the life of engineering components. This motivates us to
understand local plasticity around voids in a nickel base superalloy combining
experiments and simulations. Single crystal samples were deformed in tension
with in-situ high ... | cond-mat_mtrl-sci |
Magnetism in Graphene Induced by Single-Atom Defects: We study from first principles the magnetism in graphene induced by single
carbon atom defects. For two types of defects considered in our study, the
hydrogen chemisorption defect and the vacancy defect, the itinerant magnetism
due to the defect-induced extended sta... | cond-mat_mtrl-sci |
Reflectometry with registration of secondary radiation at total neutron
reflection: Neutron reflectometry is a method for measuring of the spatial dependence
(profile) of the potential interaction between neutron and medium. At interface
of media the interaction potential is the sum of the elements potentials. For
de... | cond-mat_mtrl-sci |
Pair vs many-body potentials: influence on elastic and plastic behavior
in nanoindentation: Molecular-dynamics simulation can give atomistic information on the processes
occurring in nanoindentation experiments. In particular, the nucleation of
dislocation loops, their growth, interaction and motion can be studied. W... | cond-mat_mtrl-sci |
Nonpolar p-GaN/n-Si heterojunction diode characteristics: A comparison
between ensemble and single nanowire devices: The electrical and photodiode characteristics of ensemble and single p-GaN
nanowire and n-Si heterojunction devices were studied. Ideality factor of the
single nanowire p-GaN/n-Si device was found to b... | cond-mat_mtrl-sci |
A novel high-current, high-resolution, low-kinetic-energy electron
source for inverse photoemission spectroscopy: A high-current electron source for inverse photoemission spectroscopy (IPES)
is described. The source comprises a thermal cathode electron emission system,
an electrostatic deflector-monochromator, and a ... | cond-mat_mtrl-sci |
On the competition for ultimately stiff and strong architected materials: Advances in manufacturing techniques may now realize virtually any imaginable
microstructures, paving the way for architected materials with properties
beyond those found in nature. This has lead to a quest for closing gaps in
property-space by c... | cond-mat_mtrl-sci |
Unipolar and bipolar fatigue in antiferroelectric lead zirconate thin
films and evidences for switching-induced charge injection inducing fatigue: For the first time, we show that unipolar fatigue does occur in
antiferroelectric capacitors, confirming the predictions of a previous work
[Appl. Phys. Lett., 94, 072901 ... | cond-mat_mtrl-sci |
The effect of exclusion on nonlinear reaction diffusion system in
inhomogeneous media: We study a minimal model to understand the formation of clusters on surfaces
in the presence of surface defects. We consider reaction diffusion model in
which atoms undergoes reactions at the defect centers to form clusters. Volume... | cond-mat_mtrl-sci |
Small-Angle X-ray and neutron scattering from diamond single crystals: Results of Small-Angle Scattering study of diamonds with various types of
point and extended defects and different degrees of annealing are presented. It
is shown that thermal annealing and/or mechanical deformation cause formation
of nanosized plan... | cond-mat_mtrl-sci |
Internal stresses analysis on welded joint in Grade 91 steel under creep
test: synchrotron DRX tests and modelling: The analysis and understanding of creep damage of Grade 91 steel welded
joints is an important topic in the energy industry. Creep tests on welded
joints were carried out at 600$^{\circ}$C, 100MPa and t... | cond-mat_mtrl-sci |
Observation of Large Unidirectional Rashba Magnetoresistance in Ge(111): Relating magnetotransport properties to specific spin textures at surfaces or
interfaces is an intense field of research nowadays. Here, we investigate the
variation of the electrical resistance of Ge(111) grown epitaxially on
semi-insulating Si(1... | cond-mat_mtrl-sci |
Identifying vacancy complexes in compound semiconductors with positron
annihilation spectroscopy: a case study of InN: We present a comprehensive study of vacancy and vacancy-impurity complexes in
InN combining positron annihilation spectroscopy and ab-initio calculations.
Positron densities and annihilation characte... | cond-mat_mtrl-sci |
Direct measurements of the magnetocaloric effect in ribbon samples of
Heusler alloys Ni - Mn - M (M = In, Sn): Direct measurements of the magnetocaloric effect in samples of rapidly
quenched ribbons of Mn50Ni40In10 and Ni50Mn37Sn13 Heusler alloys, with
potential applications in magnetic refrigeration technology, are ... | cond-mat_mtrl-sci |
Energy gap opening in submonolayer lithium on graphene: Local density
functional and tight-binding calculations: The adsorption of an alkali-metal submonolayer on graphene occupying every
third hexagon of the honeycomb lattice in a commensurate
$(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in ... | cond-mat_mtrl-sci |
Ionization potentials in the limit of large atomic number: By extrapolating the energies of non-relativistic atoms and their ions with
up to 3000 electrons within Kohn-Sham density functional theory, we find that
the ionization potential remains finite and increases across a row, even as
$Z\rightarrow\infty$. The local... | cond-mat_mtrl-sci |
Atomistic simulations of ductile failure in a b.c.c. high entropy alloy: Ductile failure is studied in a bcc HfNbTaZr High Entropy Alloy (HEA) with a
pre-existing void. Using molecular dynamics simulations of uniaxial tensile
tests, we explore the effect of void radius on the elastic modulus and yield
stress. The elast... | cond-mat_mtrl-sci |
Color centers in NaCl by hybrid functionals: We present in this work the electronic structure and transition energies
(both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density
functionals. The underestimated transition energies by the semi-local
functional inherited from the band gap problem are recove... | cond-mat_mtrl-sci |
Time-dependent phase quantification and local structure analysis of
hydroxide-activated slag via X-ray total scattering and molecular modeling: Here, an approach to quantify the amorphous-to-disordered/crystalline
transformation occurring in NaOH-activated ground granulated blast-furnace slag
(GGBS) is outlined that ... | cond-mat_mtrl-sci |
Anomalous Strength Characteristics of Tilt Grain Boundaries in Graphene: Using molecular dynamics simulations and first principles calculations, we
have studied the structure and mechanical strength of tilt grain boundaries in
graphene sheets that arise during CVD growth of graphene on metal substrates.
Surprisingly, w... | cond-mat_mtrl-sci |
Ytterbium divalency and lattice disorder in near-zero thermal expansion
YbGaGe: While near-zero thermal expansion (NZTE) in YbGaGe is sensitive to
stoichiometry and defect concentration, the NZTE mechanism remains elusive. We
present x-ray absorption spectra that show unequivocally that Yb is nearly
divalent in YbGaG... | cond-mat_mtrl-sci |
Probing quantum geometry through optical conductivity and magnetic
circular dichroism: Probing ground-state quantum geometry and topology through optical response
is not only of fundamental interest, but it can also offer several practical
advantages. Here, using first-principles calculations on antiferromagnetic
top... | cond-mat_mtrl-sci |
Design of efficient vdW thermionic heterostructures from first
principles: This work is the first step towards understanding thermionic transport
properties of graphene/phosphorene/graphene van der Waals heterostructures in
contact with gold electrodes by using density functional theory based first
principles calcula... | cond-mat_mtrl-sci |
Diffusion-controlled growth and microstructural evolution of aluminide
coatings: The diffusion-controlled growth and microstructural evolution at the
interface of aluminide coatings and different substrates such as Ni-base
superalloys and steel are reviewed. Quantitative diffusion analysis indicates
that the diffusio... | cond-mat_mtrl-sci |
Diffuse Neutron Scattering Study of a Disordered Complex Perovskite
Pb(Zn1/3Nb2/3)O3 Crystal: Diffuse scattering around the (110) reciprocal lattice point has been
investigated by elastic neutron scattering in the paraelectric and the relaxor
phases of the disordered complex perovskite crystal-Pb(Zn1/3Nb2/3)O3(PZN). ... | cond-mat_mtrl-sci |
Perfect Spin-filtering and Giant Magnetoresistance with Fe-terminated
Graphene Nanoribbon: Spin-dependent electronic transport properties of Fe-terminated zig-zag
graphene nanoribbons (zGNR) have been studied using first-principles transport
simulations. The spin configuration of proposed zGNR junction can be control... | cond-mat_mtrl-sci |
Noncovalent functionalization of carbon nanotubes and graphene with
tetraphenylporphyrins: Stability and optical properties from ab-initio
calculations: The stability, electronic and optical properties of single-walled carbon
nanotubes (CNTs) and graphene noncovalently functionalized with free-base
tetraphenylporph... | cond-mat_mtrl-sci |
Scanning Tunneling Microscopy of Defect States in the Semiconductor
Bi$_2$Se$_3$: Scanning tunneling spectroscopy images of Bi$_2$Se$_3$ doped with excess Bi
reveal electronic defect states with a striking shape resembling clover leaves.
With a simple tight-binding model we show that the geometry of the defect
states... | cond-mat_mtrl-sci |
Nonequilibrium molecular dynamics simulation of rapid directional
solidification: We present the results of non-equilibrium molecular dynamics simulations for
the growth of a solid binary alloy from its liquid phase. The regime of high
pulling velocities, $V$, for which there is a progressive transition from
solute s... | cond-mat_mtrl-sci |
A closer look at how symmetry constraints and the spin-orbit coupling
shape the electronic structure of Bi(111): Relativistic density-functional-theory calculations of Bi(111) thin films are
performed to revisit their band structure and that of macroscopic samples. The
band structure of a our 39-bilayer film ($\sim$~... | cond-mat_mtrl-sci |
SAMPLE: Surface structure search enabled by coarse graining and
statistical learning: In this publication we introduce SAMPLE, a structure search approach for
commensurate organic monolayers on inorganic substrates. Such monolayers often
show rich polymorphism with diverse molecular arrangements in differently
shaped... | cond-mat_mtrl-sci |
Large Longitudinal Magnetoelectric Coupling in NiFe2O4-BaTiO3 Laminates: In contrast to the Pb-based magnetoelectric laminates (MELs), we find in the
BaTiO3 and NiFe2O4 laminates (number of layers n = 5-25) that the longitudinal
magnetoelectric (ME) voltage coefficient Alpha E33 becomes much larger than the
transverse ... | cond-mat_mtrl-sci |
Comments on frequency dependent ac conductivity in polymeric materials
at low frequency regime: The AC conductivity response in a broad frequency range of disordered
materials is of great interest not only for technological applications, but
also from a theoretical point of view. The Jonscher power exponent value, an... | cond-mat_mtrl-sci |
Helium-Implantation-Induced Lattice Strains and Defects in Tungsten
probed by X-ray Micro-diffraction: Tungsten is the main candidate material for plasma-facing armour components
in future fusion reactors. Bombardment with energetic fusion neutrons causes
collision cascade damage and defect formation. Interaction of ... | cond-mat_mtrl-sci |
Revealing process and material parameter effects on densification via
phase-field studies: Sintering is an important processing step in both ceramics and metals
processing. The microstructure resulting from this process determines many
materials properties of interest. Hence the accurate prediction of the
microstruct... | cond-mat_mtrl-sci |
Substrate Effect on Excitonic Shift and Radiative Lifetime of
Two-Dimensional Materials: Substrates have strong effects on optoelectronic properties of
two-dimensional (2D) materials, which have emerged as promising platforms for
exotic physical phenomena and outstanding applications. To reliably interpret
experiment... | cond-mat_mtrl-sci |
Sol-gel synthesis and multiferroic properties of pyrochlore-free
Pb(Fe0.5Nb0.5)O3 thin films: Lead iron niobate (PbFe0.5Nb0.5O3 - PFN) thin films were synthesized by a
modified sol-gel route, which offers the advantage of a rapid, simple and
non-toxic reaction method. Polycrystalline perovskite-structured PFN thin fi... | cond-mat_mtrl-sci |
Mesoscopic tunneling in strontium titanate: Spatial correlation between atoms can generate a depletion in the energy
dispersion of acoustic phonons. Two well known examples are rotons in
superfluid helium and the Kohn anomaly in metals. Here we report on the
observation of a large softening of the transverse acoustic m... | cond-mat_mtrl-sci |
Numerical solution of the relativistic single-site scattering problem
for the Coulomb and the Mathieu potential: For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function
method, an accurate solution of the underlying single-site scattering problem
is necessary. We present an extensive discussion on num... | cond-mat_mtrl-sci |
Domain-knowledge-aided machine learning method for properties prediction
of soft magnetic metallic glasses: A machine learning (ML) method aided by domain knowledge was proposed to
predict saturated magnetization (Bs) and critical diameter (Dmax) of soft
magnetic metallic glass (MGs). Two datasets were established ba... | cond-mat_mtrl-sci |
A surrogate model for studying random field energy release rates in 2D
brittle fractures: This article proposes a weighted-variational model as an approximated
surrogate model to lessen numerical complexity and lower the execution times of
brittle fracture simulations. Consequently, Monte Carlo studies of brittle
fra... | cond-mat_mtrl-sci |
Spin Polarized and Valley Helical Edge Modes in Graphene Nanoribbons: Inspired by recent progress in fabricating precisely zigzag-edged graphene
nanoribbons and the observation of edge magnetism, we find that spin polarized
edge modes with well-defined valley index can exist in a bulk energy gap opened
by a staggered s... | cond-mat_mtrl-sci |
Energy storage properties of ferroelectric nanocomposites: An atomistic effective Hamiltonian technique is used to investigate the
finite-temperature energy storage properties of a ferroelectric nanocomposite
consisting of an array of BaTiO$_{3}$ nanowires embedded in a SrTiO$_{3}$
matrix, for electric field applied al... | cond-mat_mtrl-sci |
Violation of the `Zero-Force Theorem' in the time-dependent
Krieger-Li-Iafrate approximation: We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in
combination with the exchange-only functional violates the `Zero-Force
Theorem'. By analyzing the time-dependent dipole moment of Na5 and Na9+, we
fu... | cond-mat_mtrl-sci |
The Interplay Between Imprint, Wake-Up Like Effects and Domains in
Ferroelectric AlScN: This paper investigates wake-up and imprint in ferroelectric AlScN films. The
study employs a series of I-V and P-E measurements with varying electric field
amplitudes and voltage cycles as well as structural investigation via Sca... | cond-mat_mtrl-sci |
Tunneling magnetoresistance in (La,Pr,Ca)MnO3 nanobridges: The manganite (La,Pr,Ca)MnO3 is well known for its micrometer scale phase
separation into coexisting ferromagnetic metallic and antiferromagnetic
insulating (AFI) regions. Fabricating bridges with widths smaller than the
phase separation length scale has allowe... | cond-mat_mtrl-sci |
Evidence of orbit-selective electronic kagome lattice with planar
flat-band in correlated paramagnetic YCr6Ge6: Electronic properties of kagome lattice have drawn great attention recently.
In associate with flat-band induced by destructive interference and Dirac
cone-type dispersion, abundant exotic phenomena have be... | cond-mat_mtrl-sci |
Novel time-saving first-principles calculation method for
electron-transport properties: We present a time-saving simulator within the framework of the density
functional theory to calculate the transport properties of electrons through
nanostructures suspended between semi-infinite electrodes. By introducing the
Fou... | cond-mat_mtrl-sci |
Flexibility of Fluorinated Graphene-Based Materials: The resistivity of different films and structures containing fluorinated
graphene (FG) flakes and chemical vapor deposition (CVD) grown graphene of
various fluorination degrees under tensile and compressive strains due to
bending deformations was studied. Graphene an... | cond-mat_mtrl-sci |
Synthetic control over polymorph formation in the d-band semiconductor
system FeS$_2$: Pyrite, also known as fool's gold is the thermodynamic stable polymorph of
FeS$_2$. It is widely considered as a promising d-band semiconductor for
various applications due to its intriguing physical properties. Marcasite is
the ot... | cond-mat_mtrl-sci |
Physical properties of KMgBi single crystals: KMgBi single crystals are grown by using the Bi flux successfully. KMgBi
shows semiconducting behavior with a metal-semiconductor transition at high
temperature region and a resistivity plateau at low temperature region,
suggesting KMgBi could be a topological insulator wit... | cond-mat_mtrl-sci |
A computational study of the configurational and vibrational
contributions to the thermodynamics of substitutional alloys: the Ni3Al case: We have developed a methodology to study the thermodynamics of order-disorder
transformations in n-component substitutional alloys that combines
nonequilibrium methods, which can ... | cond-mat_mtrl-sci |
Magneto-transport characteristics of La1.4Ca1.6Mn2O7 thin film deposited
by spray pyrolysis: Polycrystalline thin films of double layer manganite La_1.4Ca_1.6Mn_2O_7
(DLCMO) have been deposited by nebulized spray pyrolysis on single crystal
LaAlO_3 substrates. These single phase films having grain size in the range
7... | cond-mat_mtrl-sci |
Defect-induced $4p$-magnetism in layered platinum diselenide: Platinum diselenide (PtSe$_{2}$) is a recently-discovered extrinsic magnet,
with its magnetism attributed to the presence of Pt-vacancies. The host
material to these defects itself displays interesting structural and electronic
properties, some of which stem... | cond-mat_mtrl-sci |
Extension of the standard Heisenberg Hamiltonian to multispin exchange
interactions: An extension of the Heisenberg Hamiltonian is discussed, that allows to go
beyond the standard bilinear spin Hamiltonian taking into account various
contributions due to multispin interactions having both chiral and non-chiral
charac... | cond-mat_mtrl-sci |
Signatures of nonlinear magnetoelectricity in second harmonic spectra of
SU(2) symmetry broken quantum many-body systems: Quantum mechanical perturbative expressions for second order dynamical
magnetoelectric (ME) susceptibilities have been derived and calculated for a
small molecular system using the Hubbard Hamilto... | cond-mat_mtrl-sci |
Ultra fast bit addressing in a magnetic memory matrix with crossed wire
write line geometry: An ultra fast bit addressing scheme for magnetic random access memories
(MRAM) in a crossed wire geometry is proposed. In the addressing scheme a word
of cells is programmed simultaneously by sub nanosecond field pulses makin... | cond-mat_mtrl-sci |
A first-principles calculation of electron-phonon interactions for the
$\text{C}_2\text{C}_\text{N}$ and $\text{V}_\text{N}\text{N}_\text{B}$
defects in hexagonal boron nitride: Quantum emitters in two-dimensional hexagonal boron nitride (h-BN) have
generated significant interest due to observations of ultra-bright... | cond-mat_mtrl-sci |
First-principles study of the structural energetics of PdTi and PtTi: The structural energetics of PdTi and PtTi have been studied using
first-principles density-functional theory with pseudopotentials and a
plane-wave basis. We predict that in both materials, the experimentally
reported orthorhombic $B19$ phase will u... | cond-mat_mtrl-sci |
Structural and magnetic properties of half-heusler alloys NiCrZ (Z = Si,
P, Ge, As, Te): First principle study: We present a first principle study of new class of high-$T_c$ half-heusler
ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic
properties are investigated through the calculation of the e... | cond-mat_mtrl-sci |
An Analytical Model to Quantify the Local Lattice Distortion of
Refractory High Entropy Alloys: Local lattice distortion (LLD) of high entropy alloys (HEAs) especially
refractory HEAs, which is different from one lattice site to another,
determines the mechanical properties of HEAs such as yield strength and
radiatio... | cond-mat_mtrl-sci |
Comprehensive search for buckled honeycomb binary compounds based on
noble metals (Cu, Ag, and Au): Honeycomb structure has been frequently observed in two-dimensional (2D)
materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized
recently, which is the first case of 2D intermetallic compounds. He... | cond-mat_mtrl-sci |
Electric Field-Dependent Charge-Carrier Velocity in Semiconducting
Carbon Nanotubes: Charge transport in semiconducting single-walled nanotubes (SWNTs) with
Schottky-barrier contacts has been studied at high bias. We observe nearly
symmetric ambipolar transport with electron and hole currents significantly
exceeding ... | cond-mat_mtrl-sci |
Fermi Surface Deformation near Charge-Ordering Transition: We study the deformation of a Fermi surface (FS) near charge-ordering (CO)
transition. By applying a fluctuation-exchange approximation to the
two-dimensional extended Hubbard model, we show that the FS is largely modified
by strong charge fluctuations when the... | cond-mat_mtrl-sci |
Microscopic Property of Amorphous Semiconductor Metal Oxide
InGaZnO$_{4}$ and Role of O-deficiency: We investigated the microscopic and electronic structures amorphous oxide
semiconductors InGaZnO$_{4}$ (a-IGZO) and the role of O-deficiency through the
first-principle calculations. The structure of the amorphous oxid... | cond-mat_mtrl-sci |
Thermal expansion coefficient and lattice anharmonicity of cubic boron
arsenide: Recent measurements of an unusual high thermal conductivity of around 1000 W
m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions
from theory and suggest potential applications of this semiconductor compound
for ... | cond-mat_mtrl-sci |
Metal-semiconductor (semimetal) superlattices on a graphite sheet with
vacancies: It has been found that periodically closely spaced vacancies on a graphite
sheet cause a significant rearrange-ment of its electronic spectrum: metallic
waveguides with a high density of states near the Fermi level are formed along
the ... | cond-mat_mtrl-sci |
Theory of electron-plasmon coupling in semiconductors: The ability to manipulate plasmons is driving new developments in
electronics, optics, sensing, energy, and medicine. Despite the massive
momentum of experimental research in this direction, a predictive
quantum-mechanical framework for describing electron-plasmon ... | cond-mat_mtrl-sci |
Mesoscopic and Microscopic Phase Segregation in Manganese Perovskites: Mesoscopic (500-2000 Angstrom) and microscopic (5-20 Angstrom) phase
segregation with temperature and magnetic field was studied in the model
manganite Pr0.7Ca0.3MnO3 by high-resolution neutron diffraction and inelastic
neutron scattering. Intra-gra... | cond-mat_mtrl-sci |
Ab initio calculations of the structural, electronic and elastic
properties of the MZN2 (M=Be, Mg; Z=C, Si) chalcopyrite semiconductors: Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2,
MgCN2, and MgSiN2) were studied using the first principles methods. The
structural, electronic, optical a... | cond-mat_mtrl-sci |
Grains and grain boundaries in highly crystalline monolayer molybdenum
disulfide: Recent progress in large-area synthesis of monolayer molybdenum disulfide, a
new two-dimensional direct-bandgap semiconductor, is paving the way for
applications in atomically thin electronics. Little is known, however, about
the micros... | cond-mat_mtrl-sci |
A quantitative theory of current-induced step bunching on Si(111): We use a one-dimensional step model to study quantitatively the growth of
step bunches on Si(111) surfaces induced by a direct heating current.
Parameters in the model are fixed from experimental measurements near 900 deg C
under the assumption that the... | cond-mat_mtrl-sci |
Second-harmonic phonon spectroscopy of $α$-quartz: We demonstrate midinfrared second-harmonic generation as a highly sensitive
phonon spectroscopy technique that we exemplify using $\alpha$-quartz (SiO$_2$)
as a model system. A midinfrared free-electron laser provides direct access to
optical phonon resonances ranging ... | cond-mat_mtrl-sci |
Insight into Two-Dimensional Borophene: Five-Center Bond and
Phonon-Mediated Superconductivity: We report a previously unknown monolayer borophene allotrope and we call it
super-B with a flat structure based on the ab initio calculations. It has good
thermal, dynamical, and mechanical stability compared with many oth... | cond-mat_mtrl-sci |
Density-functional approach to the band gaps of finite and periodic
two-dimensional systems: We present an approach based on density-functional theory for the calculation
of fundamental gaps of both finite and periodic two-dimensional (2D) electronic
systems. The computational cost of our approach is comparable to th... | cond-mat_mtrl-sci |
Mechanical behavior of high-entropy alloys: A review: High-entropy alloys (HEAs) are materials that consist of equimolar or
near-equimolar multiple principal components but tend to form single phases,
which is a new research topic in the field of metallurgy, have attracted
extensive attention in the past decade. The HE... | cond-mat_mtrl-sci |
Topological Nature of the Phonon Hall Effect: We provide a topological understanding on phonon Hall effect in dielectrics
with Raman spinphonon coupling. A general expression for phonon Hall
conductivity is obtained in terms of the Berry curvature of band structures. We
find a nonmonotonic behavior of phonon Hall condu... | cond-mat_mtrl-sci |
Optical properties of Mn4+ ions in GaN:Mn codoped with Mg acceptors: The optical properties of Mn-Mg codoped epitaxial GaN were studied. Addition
of Mg acceptors quenches the weak manganese-related photoluminescence (PL) band
at 1.3 eV in GaN:Mn and a series of sharp PL peaks are observed at 1 eV in
codoped epilayers. ... | cond-mat_mtrl-sci |
Atoms, dimers, and nanoparticles from orbital-free density-potential
functional theory: Density-potential functional theory (DPFT) is an alternative formulation of
orbital-free density functional theory that may be suitable for modeling the
electronic structure of large systems. To date, DPFT has been applied mainly ... | cond-mat_mtrl-sci |
Initial stages of the graphite-SiC(0001) interface formation studied by
photoelectron spectroscopy: Graphitization of the 6H-SiC(0001) surface as a function of annealing
temperature has been studied by ARPES, high resolution XPS, and LEED. For the
initial stage of graphitization - the 6root3 reconstructed surface - w... | cond-mat_mtrl-sci |
Dirac energy spectrum and inverted band gap in metamorphic InAsSb/InSb
superlattices: A Dirac-type energy spectrum was demonstrated in gapless ultra-short-period
metamorphic InAsSb/InSb superlattices by angle-resolved photoemission
spectroscopy (ARPES_ measurements. The Fermi velocity value 7.4x10^5 m/s in a
gapless ... | cond-mat_mtrl-sci |
Photoemission study of the skutterudite compounds
Co(Sb$_{1-x}$Te$_{x}$)$_3$ and RhSb$_3$: We have studied the electronic structure of the skutterudite compounds
Co(Sb$_{1-x}$Te$_{x}$)$_3$ (x= 0, 0.02, 0.04) by photoemission spectroscopy.
Valence-band spectra revealed that Sb 5p states are dominant near the Fermi
lev... | cond-mat_mtrl-sci |
Pressure induced crossing of the core-levels in 5d metals: Pressure induced interaction between core electrons, the core level crossing
(CLC) transition has been observed in hcp Os at P~400 GPa [L. Dubrovinksy, et
al., Nature 525, 226-229 (2015)]. In this work, we carry out a systematic study
of the influence of pressu... | cond-mat_mtrl-sci |
Ultrafast terahertz field control of the emergent magnetic and
electronic interactions at oxide interfaces: Ultrafast electric-field control of emergent electronic and magnetic states
at oxide interfaces offers exciting prospects for the development of new
generations of energy-efficient devices. Here, we demonstrate... | cond-mat_mtrl-sci |
High-performance Computation of Kubo Formula with Vectorization of
Batched Linear Algebra Operation: We have proposed a method to accelerate the computation of Kubo formula
optimized to vector processors. The key concept is parallel evaluation of
multiple integration points, enabled by batched linear algebra operatio... | cond-mat_mtrl-sci |
Experimental demonstration of a generalized Fourier's Law for
non-diffusive thermal transport: Phonon heat conduction over length scales comparable to their mean free paths
is a topic of considerable interest for basic science and thermal management
technologies. Although the failure of Fourier's law beyond the diffu... | cond-mat_mtrl-sci |
High-temperature oxidation and nitridation of substoichiometric
zirconium carbide in isothermal air: The influence of nitrogen on the oxidation behavior of hot-pressed zirconium
carbide was investigated using a flow-tube furnace at temperatures ranging from
1000 to 1600 {\deg}C. Mass gain, oxide formation characteris... | cond-mat_mtrl-sci |
Electric field-controlled reversible order-disorder switching of a metal
tip surface: While it is well established that elevated temperatures can induce surface
roughening of metal surfaces, the effect of a high electric field on the atomic
structure at ambient temperature has not been investigated in detail. Here we... | cond-mat_mtrl-sci |
Efficient thermo-spin conversion in van der Waals ferromagnet FeGaTe: Recent discovery of 2D van der Waals (vdW) magnetic materials has spurred
progress in developing advanced spintronic devices. A central challenge lies in
enhancing the spin-conversion efficiency for building spin-logic or spin-memory
devices. We syst... | cond-mat_mtrl-sci |
Nanostructured Immunosensors. Application to the detection of
Progesterone: A novel nanostructured electrochemical immunsensor for the determination of
progesterone is reported. The approach combines the properties of gold
nanoparticles with the use of a graphite-Teflon composite electrode matrix,
into which gold nan... | cond-mat_mtrl-sci |
Pitfalls and solutions for perovskite transparent conductors: Transparent conductors-nearly an oxymoron-are in pressing demand, as
ultra-thin-film technologies become ubiquitous commodities. As current
solutions rely on non-abundant elements, perovskites such as SrVO3 and SrNbO3
have been suggested as next generation t... | cond-mat_mtrl-sci |
An Accurate and Transferable Machine-Learning Interatomic Potential for
Silicon: The development of modern ab initio methods has rapidly increased our
understanding of physics, chemistry and materials science. Unfortunately,
intensive ab initio calculations are intractable for large and complex systems.
On the other ... | cond-mat_mtrl-sci |
Three-dimensional coordinates of individual atoms in materials revealed
by electron tomography: Crystallography, the primary method for determining the three-dimensional
(3D) atomic positions in crystals, has been fundamental to the development of
many fields of science. However, the atomic positions obtained from
cr... | cond-mat_mtrl-sci |
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