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A new generation of subnanometer-sized materials reveals a general
surface polarons property: The recent advent of cutting-edge experimental techniques allows for a
precise synthesis of monodisperse subnanometer metal clusters composed by just
a few atoms, and opens new possibilities for subnanometer science. The
dec... | cond-mat_mtrl-sci |
Current-constraining variational approaches to quantum transport: Presently, the main methods for describing a non-equilibrium
charge-transporting steady state are based on time-evolving it from the initial
zero-current situation. An alternative class of theories would give the
statistical non-equilibrium density opera... | cond-mat_mtrl-sci |
Energy exchanges between atoms with a quartz crystal $μ$-balance: We propose an experimental method to fully characterize the energy exchange
of particles during the physical vapor deposition process of thin surface
layers. Our approach is based on the careful observation of perturbations of
the oscillation frequency o... | cond-mat_mtrl-sci |
Modeling intercalation chemistry with multi-redox reactions by sparse
lattice models in disordered rocksalt cathodes: Modern battery materials can contain many elements with substantial site
disorder, and their configurational state has been shown to be critical for
their performance. The intercalation voltage profil... | cond-mat_mtrl-sci |
How to Simulate Billiards and Similar Systems: An N-component continuous-time dynamic system is considered whose components
evolve autonomously all the time except for in discrete asynchronous instances
of pairwise interactions. Examples include chaotically colliding billiard balls
and combat models. A new efficient se... | cond-mat_mtrl-sci |
Combined single crystal polarized XAFS and XRD at high pressure: probing
the interplay between lattice distortions and electronic order at multiple
length scales in high $T_c$ cuprates: Some of the most exotic material properties derive from electronic states
with short correlation length (~10-500 {\AA}), suggestin... | cond-mat_mtrl-sci |
Anomalous Nernst and Hall effects in magnetized platinum and palladium: We study the anomalous Nernst effect (ANE) and anomalous Hall effect (AHE) in
proximity-induced ferromagnetic palladium and platinum which is widely used in
spintronics, within the Berry phase formalism based on the relativistic band
structure calc... | cond-mat_mtrl-sci |
Multiscale Computation with Interpolating Wavelets: Multiresolution analyses based upon interpolets, interpolating scaling
functions introduced by Deslauriers and Dubuc, are particularly well-suited to
physical applications because they allow exact recovery of the multiresolution
representation of a function from its s... | cond-mat_mtrl-sci |
Giant magnetic broadening of ferromagnetic resonance in a GMR
Co/Ag/Co/Gd quadlayer: Both magnetic-resonance damping and the giant magnetoresistance effect have
been predicted to be strongly affected by the local density of states in thin
ferromagnetic films. We employ the antiferromagnetic coupling between Co and Gd... | cond-mat_mtrl-sci |
Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: a
first-principles calculations: The structural, electronic, optical and thermodynamic properties of Mo2Ga2C
are investigated using density functional theory (DFT) within the generalized
gradient approximation (GGA). The optimized crystal structure i... | cond-mat_mtrl-sci |
Long Range Magnetic order stabilized by acceptors: Tuning magnetic order in magnetic semiconductors is a long sought goal. A
proper concentration of acceptors can dramatically suppress local magnetic
order in favor of the long one. Using Mn and an acceptor codoped LiZnAs as an
example, we demonstrate, by first-principl... | cond-mat_mtrl-sci |
Synthesis, characterization and computational simulation of graphene
nanoplatelets stabilized in poly(styrene sulfonate) sodium salt: The production of large area interfaces and the use of scalable methods to
build-up designed nanostructures generating advanced functional properties are
of high interest for many mate... | cond-mat_mtrl-sci |
Reversible Band Gap Engineering in Carbon Nanotubes by Radial
Deformation: We present a systematic analysis of the effect of radial deformation on the
atomic and electronic structure of zigzag and armchair single wall carbon
nanotubes using the first principle plane wave method. The nanotubes were
deformed by applyin... | cond-mat_mtrl-sci |
Variational Methods For Phononic Calculations: Three fundamental variational principles used for solving elastodynamic
eigenvalue problems are studied within the context of elastic wave propagation
in periodic composites (phononics). We study the convergence of the eigenvalue
problems resulting from the displacement Ra... | cond-mat_mtrl-sci |
Solution Processed Large-scale Multiferroic Complex Oxide Epitaxy with
Magnetically Switched Polarization: Complex oxides with tunable structures have many fascinating properties,
though high-quality complex oxide epitaxy with precisely controlled composition
is still out of reach. Here we have successfully developed... | cond-mat_mtrl-sci |
Tunable Electronic Structure and Magnetic Coupling in Strained
Two-Dimensional Semiconductor MnPSe3: The electronic structures and magnetic properties of strained monolayer
MnPSe3 are investigated systematically by first-principles calculations. It is
found that the magnetic ground state (GS) of monolayer MnPSe3 can ... | cond-mat_mtrl-sci |
CrTe$_2$ as a two-dimensional material for topological magnetism in
complex heterobilayers: The discovery of two-dimensional (2D) van der Waals magnetic materials and
their heterostructures provided an exciting platform for emerging phenomena
with intriguing implications in information technology. Here, based on a
mu... | cond-mat_mtrl-sci |
Two Band Model Interpretation of the p to n Transition in Ternary
Tetradymite Topological Insulators: The requirement for large bulk resistivity in topological insulators has led
to the design of complex ternary and quaternary phases with balanced donor and
acceptor levels. A common feature of the optimized phases is... | cond-mat_mtrl-sci |
Investigation of thermal stability of hydrogenated amorphous Si/Ge
multilayers: Thermal stability of hydrogenated amorphous Si/Ge multilayers has been
investigated by Scanning Electron Microscopy (SEM), Transmission Electron
Microscopy (TEM) and Small-Angle X-Ray Diffraction (SAXRD) techniques.
Amorphous H-Si/Ge mult... | cond-mat_mtrl-sci |
Efficient thermal energy harvesting using nanoscale magnetoelectric
heterostructures: Thermomechanical cycles with a ferroelectric working substance convert heat
to electrical energy. As shown here, magnetoelectrically coupled
ferroelectric/ferromangtic composites (also called multiferroics) add new
functionalities a... | cond-mat_mtrl-sci |
Two-dimensional Weyl points and nodal lines in pentagonal materials and
their optical response: Two-dimensional pentagonal structures based on the Cairo tiling are the basis
of a family of layered materials with appealing physical properties. In this
work we present a theoretical study of the symmetry-based electroni... | cond-mat_mtrl-sci |
Magnetic properties of Quantum Corrals from first principles
calculations: We present calculations for electronic and magnetic properties of surface
states confined by a circular quantum corral built of magnetic adatoms (Fe) on
a Cu(111) surface. We show the oscillations of charge and magnetization
densities within t... | cond-mat_mtrl-sci |
Electronic band structure of ultimately thin silicon oxide on Ru(0001): Silicon oxide can be formed in a crystalline form, when prepared on a
metallic substrate. It is a candidate support catalyst and possibly the
ultimately-thin version of a dielectric host material for two-dimensional
materials (2D) and heterostructu... | 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 |
Unveiling the complete dispersion of the giant Rashba split surface
states of ferroelectric $α$-GeTe(111) by alkali doping: $\alpha$-GeTe(111) is a non-centrosymmetric ferroelectric material, for which
a strong spin-orbit interaction gives rise to giant Rashba split states in the
bulk and at the surface. The detailed... | cond-mat_mtrl-sci |
Electric Field Induced Phase Transition in KDP Crystal Near Curie Point:
Raman and X-ray Scattering Studies: X-ray scattering measurements are performed in order to verify % that the
mechanism leading to the DC electric field induced $C_{2v}^{19} \to
C_{2v}^{\neq 19}$ phase transition in KDP crystal at 119 K is the c... | cond-mat_mtrl-sci |
Dielectric Engineering of Electronic Correlations in a van der Waals
Heterostructure: Heterostructures of van der Waals bonded layered materials offer unique means
to tailor dielectric screening with atomic-layer precision, opening a fertile
field of fundamental research. The optical analyses used so far have relied ... | cond-mat_mtrl-sci |
Aromatic Borozene: Based on our comprehensive theoretical investigation and known experimental
results for small boron clusters, we predict the existence of a novel aromatic
inorganic molecule, B12H6. This molecule, which we refer to as borozene, has
remarkably similar properties to the well-known benzene. Borozene is ... | cond-mat_mtrl-sci |
Stability and electronic structure of covalently functionalized graphene
layers: We present exemplary results of extensive studies of mechanical, electronic
and transport properties of covalent functionalization of graphene monolayers
(GML) with -NH2. We report new results of ab initio studies of covalent
functionali... | cond-mat_mtrl-sci |
Large Itinerant Electron Exchange Coupling in the Magnetic Topological
Insulator MnBi2Te4: Magnetism in topological materials creates phases exhibiting quantized
transport phenomena with applications in spintronics and quantum information.
The emergence of such phases relies on strong interaction between localized
sp... | cond-mat_mtrl-sci |
Room temperature ferroic orders in Zr and (Zr, Ni) doped SrTiO$_3$: We synthesized strontium titanate SrTiO$_3$ (STO), Zr doped
$\text{Sr}_\text{1-x}\text{Zr}_\text{x}\text{Ti}\text{O}_3$ and (Zr, Ni)
co-doped
$\text{Sr}_\text{1-x}\text{Zr}_\text{x}\text{Ti}_\text{1-y}\text{Ni}_\text{y}\text{O}_3$
samples using solid s... | cond-mat_mtrl-sci |
Comment on 'Hysteresis, Switching, and Negative Differential Resistance
in Molecular Junctions: a Polaron Model', by M. Galperin, M.A. Ratner, and A.
Nitzan, Nano Lett. 5, 125 (2005): It is shown that the ``hysteresis'' in a polaron model of electron transport
through the molecule found by M.Galperin et al. [Nano L... | cond-mat_mtrl-sci |
Theory of momentum-resolved magnon electron energy loss spectra: The
case of Yttrium Iron Garnet: We explore the inelastic spectra of electrons impinging in a magnetic system.
The methodology here presented is intended to highlight the charge-dependent
interaction of the electron beam in a STEM-EELS experiment, and t... | cond-mat_mtrl-sci |
A first-principles study of structural and elastic properties of bulk
SrRuO$_3$: We present a first-principles investigation of structural and elastic
properties of experimentally observed phases of bulk SrRuO$_3$ - namely
orthorhombic, tetragonal, and cubic - by applying density functional theory
(DFT) approximation... | cond-mat_mtrl-sci |
Vacancy-related color centers in twodimensional silicon carbide
monolayers: Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined
by means of density functional theory calculations to explore their
magneto-optical properties as well as their potential in quantum technologies.
In particular, th... | cond-mat_mtrl-sci |
FeRh groundstate and martensitic transformation: Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM)
to ferromagnet (FM)] around 353 K and remains structurally stable at higher
temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit
imaginary modes at M-points in the Bril... | cond-mat_mtrl-sci |
Shift of Fermi level by substitutional impurity-atom doping in diamond
and cubic- and hexagonal-boron nitrides II. Generalized Gradient
Approximation: In succession to the first paper (arXiv 1406.6204v5), the impurity-atom
concentrations when the Fermi levels are either at the valence band maximum
(VBM) or the cond... | cond-mat_mtrl-sci |
Zak's Phase in Non-Symmetric One-Dimensional Crystals: In this work, we derive some analytical properties of Berry's phase in
one-dimensional quantum and classical crystals, also named Zak's phase, when
computed with a Fourier basis. We show that Zak's phase can be divided in two
terms: a global phase required to make ... | cond-mat_mtrl-sci |
Examining real-time TDDFT non-equilibrium simulations for the
calculation of electronic stopping power: In ion irradiation processes, electronic stopping power describes the energy
transfer rate from the irradiating ion to the target material's electrons. Due
to the scarcity and significant uncertainties in experimen... | cond-mat_mtrl-sci |
Ultrafast spin dynamics in inhomogeneous systems: a density-matrix
approach applied to Co/Cu interfaces: Ultrafast spin dynamics on femto- to picosecond timescales is simulated
within a density-operator approach for a Co/Cu bilayer. The electronic
structure is represented in a tight-binding form; during the evolution... | cond-mat_mtrl-sci |
A Microscopic Model of Ferroelectricity in Stress-free PbTiO3 Ultrathin
Films: The ground-state polarization of PbTiO3 thin films is studied using a
microscopic effective Hamiltonian with parameters obtained from
first-principles calculations. Under short-circuit electrical boundary
conditions, (001) films with thick... | cond-mat_mtrl-sci |
nanoNET: Machine Learning Platform for Predicting Nanoparticles
Distribution in a Polymer Matrix: Polymer nanocomposites (PNCs) offer a broad range of thermophysical
properties that are linked to their compositions. However, it is challenging to
establish a universal composition-property relation of PNCs due to their... | cond-mat_mtrl-sci |
Multi-State, Ultra-thin, BEOL-Compatible AlScN Ferroelectric Diodes: The growth in data generation necessitates efficient data processing
technologies to address the von Neumann bottleneck in conventional computer
architecture. Memory-driven computing, which integrates non-volatile memory
(NVM) devices in a 3D stack, i... | cond-mat_mtrl-sci |
Anisotropy of Resonant Inelastic X-Ray Scattering at the K Edge of
Si:Theoretical Analysis: We investigate theoretically the resonant inelastic x-ray scattering (RIXS)
at the $K$ edge of Si on the basis of an ab initio calculation. We calculate
the RIXS spectra with systematically varying transfered-momenta,
incident... | cond-mat_mtrl-sci |
Piezoelectricity in Two-Dimensional Group III Monochalcogenides: We find that several layer-phase group-III monochalcogenides, including GaS,
GaSe and InSe, are piezoelectric in the monolayer form. First-principles
calculations reveal that the piezoelectric coefficients of monolayer GaS, GaSe
and InSe are on the same o... | cond-mat_mtrl-sci |
Charge carrier transport and lifetimes in n-type and p-type phosphorene
as 2D device active materials: an ab initio study: In this work, we provide a detailed analysis of phosphorene performance as
n-type and p-type active materials. The study is based on first principles
calculation of phosphorene electronic structu... | cond-mat_mtrl-sci |
Graphite and Hexagonal Boron-Nitride Possess the Same Interlayer
Distance. Why?: Graphite and hexagonal boron nitride (h-BN) are two prominent members of the
family of layered materials possessing a hexagonal lattice. While graphite has
non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N
bond... | cond-mat_mtrl-sci |
Observation of Anomalous Hall Effect in Noncollinear Antiferromagnetic
Mn3Sn Films: Magnetotransport is at the center of the spintronics. Mn3Sn, an
antiferromagnet that has a noncollinear 120{\deg} spin order, exhibits large
anomalous Hall effect (AHE) at room temperature. But such a behavior has been
remained elusiv... | cond-mat_mtrl-sci |
Probing anisotropy in epitaxial Fe/Pt bilayers by spin-orbit torque
ferromagnetic resonance: We report the generation and detection of spin-orbit torque ferromagnetic
resonance (STFMR) in micropatterned epitaxial Fe/Pt bilayers grown by molecular
beam epitaxy. The magnetic field dependent measurements at an in-plane ... | cond-mat_mtrl-sci |
Peach-Koehler forces within the theory of nonlocal elasticity: We consider dislocations in the framework of Eringen's nonlocal elasticity.
The fundamental field equations of nonlocal elasticity are presented. Using
these equations, the nonlocal force stresses of a straight screw and a straight
edge dislocation are give... | cond-mat_mtrl-sci |
Modelling of epitaxial graphene functionalization: A new model for graphene, epitaxially grown on silicon carbide is proposed.
Density functional theory modelling of epitaxial graphene functionalization by
hydrogen, fluorine and phenyl groups has been performed with hydrogen and
fluorine showing a high probability of c... | cond-mat_mtrl-sci |
Conductivity and Dissociation in Metallic Hydrogen: Implications for
Planetary Interiors: Liquid metallic hydrogen (LMH) was recently produced under static compression
and high temperatures in bench-top experiments. Here, we report a study of the
optical reflectance of LMH in the pressure region of 1.4-1.7 Mbar and u... | cond-mat_mtrl-sci |
Continuous Frequency Controllable Nano-electromechanical Systems Based
on Multiwalled Carbon Nanotubes: We demonstrate a class of model nano-electromechanical systems (NEMS) based
on multiwalled carbon nanotubes (MWNTs) which has longer inner cores coaxially
oscillating inside their respective shorter outer shell hol... | cond-mat_mtrl-sci |
Deep learning and the Schrödinger equation: We have trained a deep (convolutional) neural network to predict the
ground-state energy of an electron in four classes of confining two-dimensional
electrostatic potentials. On randomly generated potentials, for which there is
no analytic form for either the potential or the... | cond-mat_mtrl-sci |
Multiscale insight into the Cd1-xZnxTe vibrational-mechanical properties
-- High-pressure experiments and ab initio calculations: The Cd1-xZnxTe semiconductor alloy is a regular system regarding its
macroscopic mechanic properties in that its experimental bulk modulus exhibits
a linear x-dependence, in line with ab i... | cond-mat_mtrl-sci |
The deffect effect on electronic conductance in binomially tailored
quantum wire: The paper considers the effect of the defects on the electronic transmission
properties in binomially tailored waveguide quantum wires, in which each Dirac
delta function potential strength have been weight on the binomial distribution
... | cond-mat_mtrl-sci |
Phase stability of Au-Li binary systems studied using neural network
potential: The miscibility of Au and Li exhibits a potential application as an adhesion
layer and electrode material in secondary batteries. Here, to explore alloying
properties, we constructed a neural network potential (NNP) of Au-Li binary
system... | 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 |
Negative Temperature in Spin Dynamics Simulations: A simple and computationally efficient algorithm enables implementing
negative temperature values in a spin dynamics simulation. The algorithm uses a
Langevin spin dynamics thermostat with a negative damping parameter, enabling
the thermalization of an arbitrary intera... | cond-mat_mtrl-sci |
Size-independent Shear Band Formation in Amorphous Nanowires made from
Simulated Casting: Molecular dynamics simulations indicate that surfaces strongly influence the
strain localization behavior of amorphous nanowires in tension. A sample
preparation routine that simulates casting was employed to facilitate the
rela... | cond-mat_mtrl-sci |
Semiconducting layered blue phosphorus: A computational study: We investigate a previously unknown phase of phosphorus that shares its
layered structure and high stability with the black phosphorus allotrope. We
find the in-plane hexagonal structure and bulk layer stacking of this
structure, which we call `blue phospho... | cond-mat_mtrl-sci |
Microscopic mechanism of the non-crystalline anisotropic
magnetoresistance in (Ga,Mn)As: Starting with a microscopic model based on the Kohn-Luttinger Hamiltonian and
kinetic p-d exchange combined with Boltzmann formula for conductivity we
identify the scattering from magnetic Mn combined with the strong spin-orbit
i... | cond-mat_mtrl-sci |
Mechanism of pressure induced amorphization of SnI4: a combined X-ray
diffraction -- X-ray absorption spectroscopy study: We have studied the amorphization process of SnI4 up to 26.8GPa with
unprecedented experimental details by combining Sn and I K edge X-ray
absorption spectroscopy and powder X-ray diffraction. Sta... | cond-mat_mtrl-sci |
Plasma-assisted fabrication of monolayer phosphorene and its Raman
characterization: There have been continuous efforts to seek for novel functional
two-dimensional semiconductors with high performance for future applications in
nanoelectronics and optoelectronics. In this work, we introduce a successful
experimental... | cond-mat_mtrl-sci |
Edge chirality determination of graphene by Raman spectroscopy: Raman imaging on the edges of single layer micromechanical cleavage graphene
(MCG) was carried out. The intensity of disorder-induced Raman feature (D band
at ~1350 cm-1) was found to be correlated to the edge chirality: it is stronger
at the armchair edge... | cond-mat_mtrl-sci |
Hardness of T-carbon: Density functional theory calculations: We revisit and interpret the mechanical properties of the recently proposed
allotrope of carbon, T-carbon [Sheng \emph{et al.}, Phys. Rev. Lett.,
\textbf{106}, 155703 (2011)], using density functional theory in combination
with different empirical hardness m... | cond-mat_mtrl-sci |
The Structural Phase Transition of the Relaxor Ferroelectric
68%PbMg1/3Nb2/3O3-32%PbTiO3: Neutron scattering techniques have been used to study the relaxor
ferroelectric 0.68PbMg1/3Nb2/3O3-0.32PbTiO3 denoted in this paper as
0.68PMN-0.32PT. On cooling, these relaxor ferroelectrics have a long-range
ordered ferroelect... | cond-mat_mtrl-sci |
Optical properties of exciton in two-dimensional transition metal
dichalcogenide nanobubbles: Strain in two-dimensional (2D) transition metal dichalcogenide (TMD) has led
to localized states with exciting optical properties, in particular in view of
designing one photon sources. The naturally formed of the MoS2 monol... | cond-mat_mtrl-sci |
The Dzyaloshinskii-Moriya interaction is under control: an orchestrated
flip of the chiral link between structure and magnetism for
Fe$_{1-x}$Co$_x$Si: Monosilicides of 3d-metals frequently show a chiral magnetic ordering with
the absolute configuration defined by the chirality of the crystal structure
and the sign... | cond-mat_mtrl-sci |
Liberation of slave modes inside domain walls in multiferroic Cu-Cl
boracite: Domain walls (DWs), the two-dimensional boundaries between symmetry
equivalent ferroic domains, are actively investigated due to their promise for
novel logic and memory devices. Moreover, they can be easily created, erased
and reshaped at ... | cond-mat_mtrl-sci |
Ferroelectricity in the 1 $μ$C cm$^{-2}$ range induced by canted
antiferromagnetism in (LaMn$_{3}$)Mn$_{4}$O$_{12}$: Pyroelectric current and magnetoelectric coupling measurements on
polycrystalline samples of the quadruple perovskite
(LaMn$_{3}$)Mn$_{4}$O$_{12}$ give evidence of ferroelectricity driven by the
antife... | cond-mat_mtrl-sci |
Structure and optical properties of alpha- and gamma-cerium
sesquisulfide: Structural and electronic properties of the alpha- and gamma-phases of cerium
sesquisulfide, Ce2S3, are examined by first-principles calculations using the
GGA+U extension of density functional theory. The strongly correlated
f-electrons of Ce... | cond-mat_mtrl-sci |
Electronic thermal conductivity at high temperatures: Violation of the
Wiedemann-Franz law in narrow band metals: We study the electronic part of the thermal conductivity kappa of metals. We
present two methods for calculating kappa, a quantum Monte-Carlo (QMC) method
and a method where the phonons but not the electr... | cond-mat_mtrl-sci |
Optimal switching of a nanomagnet assisted by microwaves: We develop an efficient and general method for optimizing the microwave field
that achieves magnetization switching with a smaller static field. This method
is based on optimal control and renders an exact solution for the 3D microwave
field that triggers the sw... | cond-mat_mtrl-sci |
Ill-Behaved Convergence of a Model of the Gd3Ga5O12 Garnet
Antiferromagnet with Truncated Magnetic Dipole-Dipole Interactions: Previous studies have found that calculations which consider long-range
magnetic dipolar interactions truncated at a finite cut-off distance Rc predict
spurious (unphysical) long-range ordere... | cond-mat_mtrl-sci |
Magnon Dispersion and Anisotropies in SrCu$_2$(BO$_3$)$_2$: We study the dispersion of the magnons (triplet states) in
SrCu$_2$(BO$_3$)$_2$ including all symmetry-allowed Dzyaloshinskii-Moriya
interactions. We can reduce the complexity of the general Hamiltonian to a new
simpler form by appropriate rotations of the spi... | cond-mat_mtrl-sci |
Designing isoelectronic counterparts to layered group V semiconductors: In analogy to III-V compounds, which have significantly broadened the scope
of group IV semiconductors, we propose IV-VI compounds as isoelectronic
counterparts to layered group V semiconductors. Using {\em ab initio} density
functional theory, we ... | cond-mat_mtrl-sci |
Composites of FeCl3 and TiO2 with Bismaleimide resins: Ferric Chloride-Bismaleimide (FeCl3-BMI) and Titania-Bismaleimide (TiO2-BMI)
composite were synthesized using PVA as a binder. The composite systems were
deposited on glass slide as a homogenous coating. XRD and FTIR studies of the
composite system showed its cryst... | cond-mat_mtrl-sci |
Transferring MBE-grown topological insulator films to arbitrary
substrates and Metal-insulator transition via Dirac gap: Mechanical exfoliation of bulk crystals has been widely used to obtain thin
topological insulator (TI) flakes for device fabrication. However, such a
process produces only micro-sized flakes that a... | cond-mat_mtrl-sci |
Langmuir-Blodgett Monolayers of Cationic Dyes in the Presence and
Absence of Clay Mineral Layers: N,N'-Dioctadecyl Thiacyanine, Octadecyl
Rhodamine B and Laponite: Langmuir-Blodgett (LB) films of N,N'-dioctadecyl thiacyanine perchlorate (NK)
and octadecyl rhodamine B chloride (RhB18) and their mixtures in the prese... | cond-mat_mtrl-sci |
Defect formation dynamics during CdTe overlayer growth: The presence of atomic-scale defects at multilayer interfaces significantly
degrades performance in CdTe-based photovoltaic technologies. The ability to
accurately predict and understand defect formation mechanisms during overlayer
growth is, therefore, a rational... | cond-mat_mtrl-sci |
The Sign of Three: Spin/Charge Density Waves at the Boundaries of
Transition Metal Dichalcogenides: One-dimensional grain boundaries of two-dimensional semiconducting {\MX} (M=
Mo,W; X=S,Se) transition metal di-chalcogenides are typically metallic at room
temperature. The metallicity has its origin in the lattice pol... | cond-mat_mtrl-sci |
Graphene -- Based Nanocomposites as Highly Efficient Thermal Interface
Materials: We found that an optimized mixture of graphene and multilayer graphene -
produced by the high-yield inexpensive liquid-phase-exfoliation technique - can
lead to an extremely strong enhancement of the cross-plane thermal conductivity
K o... | cond-mat_mtrl-sci |
Cm2 Scale Synthesis of MoTe2 Thin Films with Large Grains and Layer
Control David: Owing to the small energy differences between its polymorphs, MoTe2 can
access a full spectrum of electronic states, from the 2H semiconducting state
to the 1T semimetallic state, and from the Td Weyl semimetallic state to the
supercon... | cond-mat_mtrl-sci |
Influence of defects on the critical behaviour at the \boldmath{105} K
structural phase transition of SrTiO$_3$: II. The sharp component: The depth dependence of the crystallographic parameters mosaicity, lattice
parameter variation and integrated reflectivity and of the critical scattering
above the 105 K structural... | cond-mat_mtrl-sci |
Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2: Quantum spin liquids (QSLs) form an extremely unusual magnetic state in which
the spins are highly correlated and fluctuate coherently down to the lowest
temperatures, but without symmetry breaking and without the formation of any
static long-range-o... | cond-mat_mtrl-sci |
Bismuth-surfactant-induced growth and structure of InAs/GaAs(110)
quantum dots: We explore the Bi-surfactant-directed self-assembly and structure of InAs
quantum dots grown on GaAs(110) by molecular beam epitaxy. The addition of a Bi
flux during InAs deposition changes the InAs growth mode from two-dimensional
(2D) F... | cond-mat_mtrl-sci |
Magnetic properties of Sn-substituted Ni-Zn ferrite:synthesized from
nano-sized powders of NiO, ZnO, Fe2O3 and SnO2: A series of Ni0.6-x/2Zn0.4-x/2SnxFe2O4 (x = 0.0, 0.05, 0.1, 0.15, 0.2 and
0.3) (NZSFO) ferrite composites have been synthesized from nano powders using
standard solid state reaction technique. The spin... | cond-mat_mtrl-sci |
The Effect of short-range order on the viscosity and crystallization of
Al-Mg melts: In this work, using the methods of viscosimetry and thermal analysis, the
concentration changes in the values of the supercooling viscosity of Al-Mg
melts with Mg content from 2.5 to 95 at.% are studied. It is shown that the
temperat... | cond-mat_mtrl-sci |
Theoretical investigation on the ferromagnetic two-dimensional scandium
monochloride sheet that has a high Curie temperature and could be exfoliated
from a known material: A two-dimensional scandium monochloride sheet was investigated by using
density functional theory. It could be exfoliated from a known bulk mate... | cond-mat_mtrl-sci |
A DFT based first-principles investigation of the physical properties of
Bi2Te2Se topological insulator: A topological insulator possesses a bulk energy gap splitting the lowest
empty band from the highest occupied electronic band. The electronic states at
the surface (or edge in two dimensions), on the other hand, o... | cond-mat_mtrl-sci |
Colossal room-temperature electrocaloric strength aided by hydrostatic
pressure in lead-free multiferroic solid solutions: Solid-state cooling applications based on the electrocaloric (EC) effect are
particularly promising from a technological point of view due to their downsize
scalability and natural implementation... | cond-mat_mtrl-sci |
Review of Theoretical and Computational Methods for 2D Materials
Exhibiting Charge Density Waves: Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have
generated many research endeavors in the hopes of employing their exotic
properties for various quantum-based technologies. Early investigation... | cond-mat_mtrl-sci |
Hund's physics and the magnetic ground state of CrOX (X = Cl, Br): To understand the magnetic property of layered van der Waals materials CrOX
(X = Cl, Br), we performed the detailed first-principles calculations for both
bulk and monolayer. We found that the charge-only density functional theory
combined with the expl... | cond-mat_mtrl-sci |
Data based constitutive modelling of rate independent inelastic effects
in composite cables using Preisach hysteresis operators: This contribution aims at introducing first steps to develop hysteresis
operator type inelastic constitutive laws for Cosserat rods for the simulation
of cables composed of complex interior... | cond-mat_mtrl-sci |
Vibration Damping of Carbon Nanotube Assembly Materials: Vibration reduction is of great importance in various engineering
applications, and a material that exhibits good vibration damping along with
high strength and modulus has become more and more vital. Owing to the superior
mechanical property of carbon nanotube (... | cond-mat_mtrl-sci |
A Cosserat crystal plasticity and phase field theory for grain boundary
migration: The microstructure evolution due to thermomechanical treatment of metals can
largely be described by viscoplastic deformation, nucleation and grain growth.
These processes take place over different length and time scales which present
... | cond-mat_mtrl-sci |
Handedness manipulation of propagating antiferromagnetic magnons: Antiferromagnetic magnons possess a distinctive feature absent in their
ferromagnetic counterparts: the presence of two distinct handedness modes, the
right-handed (RH) and left-handed (LH) precession modes. The magnon handedness
determines the sign of s... | cond-mat_mtrl-sci |
Ab Initio Study of the Structural Phase Transition in Cubic Pb_3GeTe_4: In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a
finite-temperature cubic-rhombohedral transition appears above a critical
concentration $x \approx 0.005$. As a first step towards a first-principles
investigation of thi... | cond-mat_mtrl-sci |
Dislocation scattering in a two-dimensional electron gas: A theory of scattering by charged dislocation lines in a two-dimensional
electron gas (2DEG) is developed. The theory is directed towards understanding
transport in AlGaN/GaN high-electron-mobility transistors (HEMT), which have a
large number of line dislocatio... | cond-mat_mtrl-sci |
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