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Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and
HfMnP: ZrMnP and HfMnP single crystals are grown by a self-flux growth technique and
structural as well as temperature dependent magnetic and transport properties
are studied. Both compounds have an orthorhombic crystal structure. ZrMnP and
HfMnP... | cond-mat_mtrl-sci |
Folding Energetics in Thin-Film Diaphragms: We perform experiments on thin-film diaphragms to show that the folding
patterns of anisotropically compressed diaphragms are strikingly different from
those of isotropically compressed ones. We then use a simple von Karman model
to relate the overall features of these foldin... | cond-mat_mtrl-sci |
Phase Stability in 3d-5d (NiPt and CuAu) and 3d-4d (NiPd and CuAg)
Systems: We show the differences in the stability of 3d-5d (NiPt and CuAu) and 3d-4d
(NiPd and CuAg) alloys arise mainly due to relativistic corrections. The
magnetic properties of disordered NiPd and NiPt alloys also differ due to these
corrections w... | cond-mat_mtrl-sci |
Thermoelectric power factor of Bi-Sb-Te and Bi-Te-Se alloys and doping
strategy: First-principles study: By performing first principles calculations combined with Boltzmann transport
equations, we calculate the thermoelectric power factor (PF) of Bi-Sb-Te and
Bi-Te-Se ternary alloys as a function of alloy composition... | cond-mat_mtrl-sci |
Strain engineering of two-dimensional piezo-photocatalytic materials for
hydrogen production: Low-dimensional transition metal dichalcogenides (TMDC) exhibit great
photocatalytic performance and tunability. In this work, using first-principles
simulations based on density functional theory (DFT), we demonstrate that
... | cond-mat_mtrl-sci |
Room Temperature Magnetocaloric Effect in Ni-Mn-In: We have studied the effect of magnetic field on a non-stoichiometric Heusler
alloy Ni$_{50}$Mn$_{35}$In$_{15}$ that undergoes a martensitic as well as a
magnetic transition near room temperature. Temperature dependent magnetization
measurements demonstrate the influen... | cond-mat_mtrl-sci |
Strain-induced dynamic control over the population of quantum emitters
in two-dimensional materials: The discovery of quantum emitters in two-dimensional materials has triggered
a surge of research to assess their suitability for quantum photonics. While
their microscopic origin is still the subject of intense studie... | cond-mat_mtrl-sci |
Coercivity and random interfacial exchange coupling in CoPt/Co films: Hard-soft bilayers are analogous to prototype exchange-biased ferromagnetic
-antiferromagnetic systems as the minor loop of the soft layer is biased by the
hard and furthermore they offer bias layer tunability. In sputtered CoPt/Co
hard-soft bilayers... | cond-mat_mtrl-sci |
Thermodynamics of point defects and diffusion mechanisms in B2-ordered
compounds: The point defect thermodynamics in a general family of binary compounds,
including B2 compounds as a specific representative, are classified by way of
two non-trivial energy parameters. The scheme is applied to published ab initio
defec... | cond-mat_mtrl-sci |
Tunable Optoelectronic Properties of Triply-Bonded Carbon Molecules with
Linear and Graphyne Substructures: In this paper we present a detailed computational study of the electronic
structure and optical properties of triply-bonded hydrocarbons with linear, and
graphyne substructures, with the aim of identifying thei... | cond-mat_mtrl-sci |
Nano-scale oxygen octahedral tilting in
0.90(Bi1/2Na1/2)TiO3-0.05(Bi1/2K1/2)TiO3-0.05BaTiO3 lead-free perovskite
piezoelectric ceramics: The oxygen octahedral tilted domains in
0.90(Bi1/2Na1/2)TiO3-0.5(Bi1/2K1/2)TiO3-0.5BaTiO3 lead-free perovskite
piezoelectric ceramic have been studied by transmission electron mic... | cond-mat_mtrl-sci |
A Graphene-Carbon Nanotube Hybrid Material for Photovoltaic Applications: Large area graphene sheets grown by chemical vapor deposition can potentially
be employed as a transparent electrode in photovoltaics if their sheet
resistance can be significantly lowered, without any loss in transparency.
Here, we report the fa... | cond-mat_mtrl-sci |
Nonvolatile Electric-Field Control of Inversion Symmetry: In condensed-matter systems, competition between ground states at phase
boundaries can lead to significant changes in material properties under
external stimuli, particularly when these ground states have different crystal
symmetries. A key scientific and techno... | cond-mat_mtrl-sci |
Bulk-sensitive photoemission spectroscopy of A_2FeMoO_6 double
perovskites (A=Sr, Ba): Electronic structures of Sr_2FeMoO_6 (SFMO) and Ba_2FeMoO_6 (BFMO) double
perovskites have been investigated using the Fe 2p->3d resonant photoemission
spectroscopy (PES) and the Cooper minimum in the Mo 4d photoionization cross
se... | cond-mat_mtrl-sci |
Thermal Conductivity and Phonon Transport in Suspended Few-Layer
Hexagonal Boron Nitride: The thermal conductivity of suspended few-layer hexagonal boron nitride
(h-BN) was measured using a micro-bridge device with built-in resistance
thermometers. Based on the measured thermal resistance values of 11-12 atomic
layer... | cond-mat_mtrl-sci |
Comparison of exact-exchange calculations for solids in
current-spin-density- and spin-density-functional theory: The relative merits of current-spin-density- and spin-density-functional
theory are investigated for solids treated within the exact-exchange-only
approximation. Spin-orbit splittings and orbital magnetic... | cond-mat_mtrl-sci |
The roles of adhesion, internal heat generation and elevated
temperatures in normally loaded, sliding rough surfaces: The thermal effects of plastic and frictional heat generation and elevated
temperature were examined along with the role of adhesion in the context of
galling wear, using a representative crystal plas... | cond-mat_mtrl-sci |
Multiscale Kinetic Monte-Carlo for Simulating Epitaxial Growth: We present a fast Monte-Carlo algorithm for simulating epitaxial surface
growth, based on the continuous-time Monte-Carlo algorithm of Bortz, Kalos and
Lebowitz. When simulating realistic growth regimes, much computational time is
consumed by the relativel... | cond-mat_mtrl-sci |
Undercooling growth and magnetic characterization of ferromagnetic shape
memory alloy Ni2FeGa single crystals: Ni2FeGa single crystals have been grown in undercooling conditions provided
by a glass-purification method. It has been found that trace amounts of gamma
phase embededin the single crystalline matrix prefere... | cond-mat_mtrl-sci |
Effect of edge vacancies on localized states in semi-infinite zigzag
graphene sheet: The effect of vacancies on the robustness of zero-energy edge electronic
states in zigzag-type graphene layer is studied at different concentrations and
distributions of defects. All calculations are performed by using the Green's
fu... | cond-mat_mtrl-sci |
Ba(Zn,Co)2As2: a II-II-V Diluted Ferromagnetic Semiconductor with N-type
Carriers: Diluted ferromagnetic semiconductors (DMSs) that combine the properties of
semiconductors with ferromagnetism have potential application in spin-sensitive
electronics (spintronics) devices. The search for DMS materials exploded after
t... | cond-mat_mtrl-sci |
High-throughput search for triplet point defects with narrow emission
lines in 2D materials: We employ a first-principles computational workflow to screen for optically
accessible, high-spin point defects in wide band gap two-dimensional (2D)
crystals. Starting from an initial set of 5388 point defects, comprising bo... | cond-mat_mtrl-sci |
Ab initio vibrational free energies including anharmonicity for
multicomponent alloys: A density-functional-theory based approach to efficiently compute numerically
exact vibrational free energies - including anharmonicity - for chemically
complex multicomponent alloys is developed. It is based on a combination of
th... | cond-mat_mtrl-sci |
Imaging Antiferromagnetic Domains in Nickel-oxide Thin Films by
Magneto-optical Voigt Effect: Recent demonstrations of electrical detection and manipulation of
antiferromagnets (AFMs) have opened new opportunities towards robust and
ultrafast spintronics devices. However, it is difficult to establish the
connection b... | cond-mat_mtrl-sci |
The role of the catalytic particle temperature gradient for SWNT growth
from small particles: The Vapour-Liquid-Solid (VLS) model, which often includes a temperature
gradient (TG) across the catalytic metal particle, is often used to describe
the nucleation and growth of carbon nanostructures. Although the TG may be
... | cond-mat_mtrl-sci |
Giant optical anisotropy in cylindrical self-assembled InAs/GaAs quantum
rings: Using a single-particle atomistic pseudopotential method followed by a
many-particle configuration interaction method, we investigate the geometry,
electronic structure and optical transitions of a self-assembled InAs/GaAs
quantum ring (Q... | cond-mat_mtrl-sci |
Quantum Phase Transitions in Ba(1-x)CaxFe12O19: The ground state of BaFe12O19 (BFO) is controversial as three different
quantum states, namely quantum paraelectric, frustrated antiferroelectric and
quantum electric dipole liquid (QEDL), have been proposed. We have investigated
the quantum critical behavior of BFO as a ... | cond-mat_mtrl-sci |
Toy nanoindentation model and incipient plasticity: A toy model of two dimensional nanoindentation in finite crystals is
proposed. The crystal is described by periodized discrete elasticity whereas
the indenter is a rigid strain field of triangular shape representing a hard
knife-like indenter. Analysis of the model sh... | cond-mat_mtrl-sci |
NMR in magnetic molecular rings and clusters (I): In the last years there has been a great interest in magnetic systems formed
by a cluster of transition metal ions covalently bonded via superexchange
bridges, embedded in a large organic molecule. Following the synthesis and the
structural and magnetic characterization... | cond-mat_mtrl-sci |
Morphology of supported polymer electrolyte ultra-thin films: a
numerical study: Morphology of polymer electrolytes membranes (PEM), e.g., Nafion, inside PEM
fuel cell catalyst layers has significant impact on the electrochemical
activity and transport phenomena that determine cell performance. In those
regions, Nafi... | cond-mat_mtrl-sci |
Third order perturbed modified Heisenberg Hamiltonian of fcc structured
ferromagnetic films with seventy spin layers: Magnetic properties of fcc structured ferromagnetic films with the number of
spin layers up to seventy was described using third order perturbed Heisenberg
Hamiltonian. The variation of magnetic easy ... | cond-mat_mtrl-sci |
Local structural ordering determines the mechanical damage tolerance of
amorphous grain boundary complexions: Amorphous grain boundary complexions act as toughening features within a
microstructure because they can absorb dislocations more efficiently than
traditional grain boundaries. This toughening effect should b... | cond-mat_mtrl-sci |
Segregation-induced phase transformations in grain boundaries: Phase transformations in metallic grain boundaries (GBs) present significant
fundamental interest in the context of thermodynamics of low-dimensional
physical systems. We report on atomistic computer simulations of the Cu-Ag
system that provide direct evide... | cond-mat_mtrl-sci |
The growth of ZnO crystals from the melt: The peculiar properties of zinc oxide (ZnO) make this material interesting
for very different applications like light emitting diodes, lasers, and
piezoelectric transducers. Most of these applications are based on epitaxial
ZnO layers grown on suitable substrates, preferably bu... | cond-mat_mtrl-sci |
Complete mapping of magnetic anisotropy for prototype Ising van der
Waals FePS$_3$: Several Ising-type magnetic van der Waals (vdW) materials exhibit stable
magnetic ground states. Despite these clear experimental demonstrations, a
complete theoretical and microscopic understanding of their magnetic anisotropy
is sti... | cond-mat_mtrl-sci |
Spin Angular Momentum Transfer and Plasmogalvanic Phenomena: We introduce the continuity equation for the electromagnetic spin angular
momentum (SAM) in matter and discuss the torque associated with the SAM
transfer in terms of effective spin forces acting in a material. In plasmonic
metal, these spin forces result in ... | cond-mat_mtrl-sci |
Anomalous Hall effect in a two-dimensional electron gas with spin-orbit
interaction: We discuss the mechanism of anomalous Hall effect related to the contribution
of electron states below the Fermi surface (induced by the Berry phase in
momentum space). Our main calculations are made within a model of
two-dimensional... | cond-mat_mtrl-sci |
Local Structural Evidence for Strong Electronic Correlations in
LiRh$_2$O$_4$ Spinel: The local structure of the spinel LiRh$_2$O$_4$ has been studied using atomic
pair distribution function (PDF) analysis of powder x-ray diffraction data.
This measurement is sensitive to the presence of short Rh-Rh bonds that form
d... | cond-mat_mtrl-sci |
Hybrid-functional and quasi-particle calculations of band structures of
Mg2Si, Mg2Ge, and Mg2Sn: We perform hybrid functional and quasi-particle band structure calculations
with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge,
and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the
... | cond-mat_mtrl-sci |
Scaling of alloy interfacial properties under compositional strain: Complex morphologies and microstructures that emerge during materials growth
and solidification are often determined by both equilibrium and kinetic
properties of the interface and their crystalline anisotropies. However limited
knowledge is available ... | cond-mat_mtrl-sci |
Computer simulations of defects in perovskite KNbO3 crystals: An ab initio LMTO approach and semi-empirical quantum chemical INDO method
have been used for supercell calculations of basic point defects - F-type
centers and hole polarons bound to cation vacancy - in partly covalent
perovskite KNbO3. We predict the exist... | cond-mat_mtrl-sci |
Disclinations in the geometric theory of defects: In the geometric theory of defects, media with a spin structure, for example,
ferromagnet, is considered as a manifold with given Riemann--Cartan geometry.
We consider the case with the Euclidean metric corresponding to the absence of
elastic deformations but with nontr... | 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 |
Fabrication of diamond diffraction gratings for experiments with intense
hard x-rays: The demands on optical components to tolerate high radiation dose and
manipulate hard x-ray beams that can fit the experiment requirements, are
constantly increasing due to the advancements in the available x-ray sources.
Here we ha... | cond-mat_mtrl-sci |
Room temperature Epitaxial Stabilization of a Tetragonal Phase in ARuO3
(A=Ca,Sr) Thin Films: We demonstrate that SrRuO3 and CaRuO3 thin films undergo a room temperature
structural phase transition driven by the substrate imposed epitaxial biaxial
strain. As tensile strain increases, ARuO3 (A=Ca, Sr) films transform ... | cond-mat_mtrl-sci |
Graphene oxyhydride catalysts in view of spin radical chemistry: The article discusses carbocatalysis provided with amorphous carbons. The
discussion is conducted from the standpoint of the spin chemistry of graphene
molecules, in the framework of which the amorphous carbocatalysts are a
conglomerate of graphene-oxynit... | cond-mat_mtrl-sci |
Observation of Magnetopiezoelectric Effect in Antiferromagnetic Metal
EuMnBi2: We have experimentally studied a magnetopiezoelectric effect predicted
recently for magnetic metals with low crystal symmetries. In EuMnBi2 with
antiferromagnetic Mn moments at 77 K, dynamic displacements emerge along the
$a$ direction upo... | cond-mat_mtrl-sci |
Structural defects induced by Fe-ion implantation in TiO2: X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission
spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with
implanted Fe ions are presented and discussed. The findings indicate that
Fe-implantation in a TiO$_2$ pellet sampl... | cond-mat_mtrl-sci |
Dynamic friction force in a carbon peapod oscillator: We investigate a new generation of fullerene nano-oscillators: a
single-walled carbon nanotube with one buckyball inside with an operating
frequency in the tens-of-gigahertz range. A quantitative characterization of
energy dissipation channels in the peapod pair has... | cond-mat_mtrl-sci |
The structure of amorphous two-dimensional materials: Elemental
monolayer amorphous carbon versus binary monolayer amorphous boron nitride: The structure of amorphous materials has been debated since the 1930's as a
binary question: amorphous materials are either Zachariasen continuous random
networks (Z-CRNs) or Z-C... | cond-mat_mtrl-sci |
The decoupled DFT-$\frac{1}{2}$ method for defect excitation energies: The DFT-$\frac{1}{2}$ method is a band gap correction with GW precision at a
DFT computational cost. The method was also extended to correct the gap between
defect levels, allowing for the calculation of optical transitions. However,
this method fai... | cond-mat_mtrl-sci |
Direct-written polymer field-effect transistors operating at 20 MHz: Printed polymer electronics has held for long the promise of revolutionizing
technology by delivering distributed, flexible, lightweight and cost-effective
applications for wearables, healthcare, diagnostic, automation and portable
devices. While impr... | cond-mat_mtrl-sci |
Magnetic spin excitations in Mn doped GaAs : A model study: We provide a quantitative theoretical model study of the dynamical magnetic
properties of optimally annealed Ga$_{1-x}$Mn$_x$As. This model has already
been shown to reproduce accurately the Curie temperatures for
Ga$_{1-x}$Mn$_x$As. Here we show that the calc... | cond-mat_mtrl-sci |
Superintermolecular orbitals in the C$_{60}$/pentacene complex: We report a group of unusually big molecular orbitals in the C60/pentacene
complex. Our first-principles density functional calculation shows that these
orbitals are very delocalized and cover both C60 and pentacene, which we call
superintermolecular orbit... | cond-mat_mtrl-sci |
Elastic and magnetic effects on the infrared phonon spectra of MnF2: We measured the temperature dependent infrared reflectivity spectra of MnF2
between 4 K and room temperature. We show that the phonon spectrum undergoes a
strong renormalization at TN. The ab-initio calculation we performed on this
compound accurately... | cond-mat_mtrl-sci |
An Efficient DFT Solver for Nanoscale Simulations and Beyond: We present the One-orbital Ensemble Self-Consistent Field (OE-SCF) method, an
{alternative} orbital-free DFT solver that extends the applicability of DFT to
system sizes beyond the nanoscale while retaining the accuracy required to be
predictive. OE-SCF is a... | cond-mat_mtrl-sci |
Topological surface states of Bi2Se3 with the coexistence of Se
vacancies: Although topological surface states are known to be robust against
non-magnetic surface perturbations, their band dispersions and spatial
distributions are still sensitive to the surface defects. Take Bi2Se3 as an
example, we demonstrated that... | cond-mat_mtrl-sci |
Langevin spin dynamics based on ab initio calculations: numerical
schemes and applications: A method is proposed to study the finite-temperature behaviour of small
magnetic clusters based on solving the stochastic Landau-Lifshitz-Gilbert
equations, where the effective magnetic field is calculated directly during the
... | cond-mat_mtrl-sci |
Electric-field control of magnetic domain wall motion and local
magnetization reversal: Spintronic devices currently rely on magnetic switching or controlled motion
of domain walls by an external magnetic field or spin-polarized current.
Achieving the same degree of magnetic controllability using an electric field
ha... | cond-mat_mtrl-sci |
The Robustness of Cluster Expansion: Assessing the Roles of Relaxation
and Numerical Error: Cluster expansion (CE) is effective in modeling the stability of metallic
alloys, but sometimes cluster expansions fail. Failures are often attributed to
atomic relaxation in the DFT-calculated data, but there is no metric for... | cond-mat_mtrl-sci |
2D-MoS2 with Narrowest Excitonic Linewidths Grown by Flow-Less Direct
Heating of Bulk Powders: Developing techniques for high-quality synthesis of mono and few-layered 2D
materials with lowered complexity and cost continues to remain an important
goal, both for accelerating fundamental research and for applications
d... | cond-mat_mtrl-sci |
Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta,
Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes: The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta,
Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first
principles calculations. This kind of mat... | cond-mat_mtrl-sci |
Electronic structure of above-room-temperature van der Waals ferromagnet
Fe$_3$GaTe$_2$: Fe$_3$GaTe$_2$, a recently discovered van der Waals ferromagnet, demonstrates
intrinsic ferromagnetism above room temperature, necessitating a comprehensive
investigation of the microscopic origins of its high Curie temperature
(... | cond-mat_mtrl-sci |
Harmonic vibrational excitations in graded elastic networks: transition
from phonons to gradons: We have identified a new type of transition from extended to localized
vibrational states in one-dimensional graded elastic chains of coupled harmonic
oscillators, in which the vibrating masses or nearest-coupling force c... | cond-mat_mtrl-sci |
Switching ferromagnetic spins by an ultrafast laser pulse: Emergence of
giant optical spin-orbit torque: Faster magnetic recording technology is indispensable to massive data storage
and big data sciences. {All-optical spin switching offers a possible solution},
but at present it is limited to a handful of expensive ... | cond-mat_mtrl-sci |
Graphene Nanoribbon based T Junctions: Graphene nanoribbons (GNRs) based T junctions were designed and studied in
this paper. These junctions were made up of shoulders (zigzag GNRs) joined with
stems (armchair GNRs). We demonstrated the intrinsic transport properties and
effective boron (or nitrogen) doping of the junc... | cond-mat_mtrl-sci |
Anisotropic Gilbert damping in perovskite La$_{0.7}$Sr$_{0.3}$MnO$_{3}$
thin film: The viscous Gilbert damping parameter governing magnetization dynamics is of
primary importance for various spintronics applications. Although, the damping
constant is believed to be anisotropic by theories. It is commonly treated as a... | cond-mat_mtrl-sci |
Structure and dynamics of the fullerene polymer Li4 C60 studied with
neutron scattering: The two-dimensional polymer structure and lattice dynamics of the superionic
conductor Li4 C60 are investigated by neutron diffraction and spectroscopy. The
peculiar bonding architecture of this compound is definitely confirmed t... | cond-mat_mtrl-sci |
Direct dry transfer of chemical vapor deposition graphene to polymeric
substrates: We demonstrate the direct dry transfer of large area Chemical Vapor
Deposition graphene to several polymers (low density polyethylene, high density
polyethylene, polystyrene, polylactide acid and
poly(vinylidenefluoride-co-trifluoroeth... | cond-mat_mtrl-sci |
Tantalum STJ for Photon Counting Detectors: Superconducting Tunnel Junctions (STJ's) are currently being developed as
photon detectors for a wide range of applications. Interest comes from their
ability to cumulate photon counting with chromaticity (i.e. energy resolution)
from the near infrared (2 $\mu$m) to the X-ray... | cond-mat_mtrl-sci |
Discovery of Weyl nodal lines in a single-layer ferromagnet: Two-dimensional (2D) materials have attracted great attention and spurred
rapid development in both fundamental research and device applications. The
search for exotic physical properties, such as magnetic and topological order,
in 2D materials could enable t... | cond-mat_mtrl-sci |
Optimizing Floquet engineering for non-equilibrium steady states with
gradient-based methods: Non-equilibrium steady states are created when a periodically driven quantum
system is also incoherently interacting with an environment -- as it is the
case in most realistic situations. The notion of Floquet engineering re... | cond-mat_mtrl-sci |
Tuning carrier density and phase transitions in oxide semiconductors
using focused ion beams: We demonstrate spatial modification of the optical properties of thin-film
metal oxides, zinc oxide and vanadium dioxide as representatives, using a
commercial focused ion beam (FIB) system. Using a Ga+ FIB and thermal
annea... | cond-mat_mtrl-sci |
High-order harmonic generation in solid $\rm \bf C_{60}$: High harmonic generation (HHG) has unleashed the power of strong laser
physics in solids. Here we investigate HHG from a large system, solid C$_{60}$,
with 240 valence electrons engaging harmonic generation at each crystal
momentum, the first of this kind. We em... | cond-mat_mtrl-sci |
Controlling the Electrical Properties of Undoped and Ta-doped TiO2
Polycrystalline Films via Ultra-Fast Annealing Treatments: We present a study on the crystallization process of undoped and Ta doped
TiO2 amorphous thin films. In particular, the effect of ultra-fast annealing
treatments in environments characterized ... | cond-mat_mtrl-sci |
Oxidation tuning of ferroic transitions in Gd$_2$C monolayer: Tuning of ferroic phases provides great opportunities for material
functionalities, especially in two-dimensional materials. Here, a $4f$
rare-earth carbide Gd$_2$C monolayer is predicted to be ferromagnetic metal
with large magnetization, inherited from its... | cond-mat_mtrl-sci |
Nonthermal effects in solids after swift heavy ion impact: This contribution is a brief introduction to nonthermal effects related to
modifications of the interatomic potential upon ultrafast excitation of the
electronic system of solids, primarily focusing on the swift heavy ion track
problem. We clarify the differenc... | cond-mat_mtrl-sci |
Ab initio study of proton-exchanged LiNbO3(I): Structural,
thermodynamic, dielectric, and optical properties: Using first principles calculations, we study the ground-state structure of
bulk proton-exchanged lithium niobate, which is also called hydrogen niobate
and is widely used in waveguides. Thermodynamics helps ... | cond-mat_mtrl-sci |
Spin-orbit Hamiltonian for organic crystals from first principles
electronic structure and Wannier functions: Spin-orbit coupling in organic crystals is responsible for many
spin-relaxation phenomena, going from spin diffusion to intersystem crossing.
With the goal of constructing effective spin-orbit Hamiltonians to... | cond-mat_mtrl-sci |
Moulding flexural waves in elastic plates lying atop a Faqir's bed of
nails: Platonic crystals (PCs) are the elastic plate analogue of the photonic
crystals widely used in optics, and are thin structured elastic plates along
which flexural waves cannot propagate within certain stop band frequency
intervals. The pract... | cond-mat_mtrl-sci |
Prediction of grain boundary structure and energy by machine learning: Grain boundaries dramatically affect the properties of polycrystalline
materials because of differences in atomic configuration. To fully understand
the relationship between grain boundaries and materials properties, systematic
studies of the grain ... | cond-mat_mtrl-sci |
Cooperative gas adsorption without a phase transition in metal-organic
frameworks: Cooperative adsorption of gases by porous frameworks permits more efficient
uptake and removal than does the more usual non-cooperative (Langmuir-type)
adsorption. Cooperativity, signaled by a step-like isotherm, is usually
attributed ... | cond-mat_mtrl-sci |
Characterization and control of ZnGeN2 cation lattice ordering: ZnGeN2 and other heterovalent ternary semiconductors have important potential
applications in optoelectronics, but ordering of the cation sublattice, which
can affect the band gap, lattice parameters, and phonons, is not yet well
understood. Here the effec... | cond-mat_mtrl-sci |
Superheating and solid-liquid phase coexistence in nanoparticles with
non-melting surfaces: We present a phenomenological model of melting in nanoparticles with facets
that are only partially wet by their liquid phase. We show that in this model,
as the solid nanoparticle seeks to avoid coexistence with the liquid, t... | cond-mat_mtrl-sci |
Giant optical birefringence of semiconductor nanowire metamaterials: Semiconductor nanowires exhibit large polarization anisotropy for the
absorption and emission of light, making them ideal building blocks for novel
photonic metamaterials. Here, we demonstrate that a high density of aligned
nanowires exhibits giant op... | cond-mat_mtrl-sci |
Imaging the stick-slip peeling of an adhesive tape under a constant load: Using a high speed camera, we study the peeling dynamics of an adhesive tape
under a constant load with a special focus on the so-called stick-slip regime
of the peeling. It is the first time that the very fast motion of the peeling
point is imag... | cond-mat_mtrl-sci |
Glancing-Incidence Focussed Ion Beam Milling: A Coherent X-ray
Diffraction Study of 3D Nano-scale Lattice Strains and Crystal Defects: This study presents a detailed examination of the lattice distortions
introduced by glancing incidence Focussed Ion Beam (FIB) milling. Using
non-destructive multi-reflection Bragg co... | cond-mat_mtrl-sci |
Hybrid exchange-correlation functional for accurate prediction of the
electronic and structural properties of ferroelectric oxides: Using a linear combination of atomic orbitals approach, we report a
systematic comparison of various Density Functional Theory (DFT) and hybrid
exchange-correlation functionals for the p... | cond-mat_mtrl-sci |
Modelling the Nonlinear Response of Fibre-reinforced Bending Fluidic
Actuators: Soft actuators are receiving increasing attention from the engineering
community, not only in research but even for industrial applications. Among
soft actuators, fibre-reinforced Bending Fluidic Actuators (BFAs) became very
popular thank... | cond-mat_mtrl-sci |
Spatially Heterogeneous Dynamics in a Metallic Glass Forming Liquid
Imaged by Electron Correlation Microscopy: Supercooled liquids exhibit spatial heterogeneity in the dynamics of their
fluctuating atomic arrangements. The length and time scales of the
heterogeneous dynamics are central to the glass transition and in... | cond-mat_mtrl-sci |
Gigahertz Dielectric Polarization of Single-atom Niobium Substituted in
Graphitic layers: We have synthesized two Nb@C composites with an order of magnitude difference
in the density of single-atom niobium substituted into graphitic layers. The
concentration and sites of single-atom Nb are identified using
aberration... | cond-mat_mtrl-sci |
Failure time in the fiber-bundle model with thermal noise and disorder: The average time for the onset of macroscopic fractures is analytically and
numerically investigated in the fiber-bundle model with quenched disorder and
thermal noise under a constant load. We find an implicit exact expression for
the failure time... | cond-mat_mtrl-sci |
Electron-hole versus exciton delocalization in conjugated polymers: the
role of topology: There is currently a great need for solid state lasers that emit in the
infrared. Whether or not conjugated polymers that emit in the IR can be
synthesized is an interesting theoretical challenge. We show that the
requirement fo... | cond-mat_mtrl-sci |
Structural Transitions at Ionic Liquids Interfaces: Recent advances in experimental and computational techniques have allowed for
an accurate description of the adsorption of ionic liquids on metallic
electrodes. It is now well established that they adopt a multi-layered
structure, and that the composition of the layer... | cond-mat_mtrl-sci |
First principles calculations of the interface properties of
amorphous-Al2O3/MoS2 under non-strain and biaxial strain conditions: Al2O3 is a potential dielectric material for metal-oxide-semiconductor (MOS)
devices. Al2O3 films deposited on semiconductors usually exhibit amorphous due
to lattice mismatch. Compared to... | cond-mat_mtrl-sci |
Magneto-transport and magneto-optical properties of ferromagnetic
(III,Mn)V semicondcutors: a review: Rapid developments in material research of metallic ferromagnetic (III,Mn)V
semiconductors over the past few years have brought a much better understanding
of these complex materials. We review here some of the main ... | cond-mat_mtrl-sci |
Theory of structural response to macroscopic electric fields in
ferroelectric systems: We have developed and implemented a formalism for computing the structural
response of a periodic insulating system to a homogeneous static electric field
within density-functional perturbation theory (DFPT). We consider the
thermo... | cond-mat_mtrl-sci |
Anomalies in non-stoichiometric uranium dioxide induced by pseudo-phase
transition of point defects: A uniform distribution of point defects in an otherwise perfect
crystallographic structure usually describes a unique pseudo phase of that
state of a non-stoichiometric material. With off-stoichiometric uranium dioxid... | cond-mat_mtrl-sci |
Theory of self-diffusion in GaAs: Ab initio molecular dynamics simulations are employed to investigate the
dominant migration mechanism of the gallium vacancy in gaas as well as to
assess its free energy of formation and the rate constant of gallium
self-diffusion. our analysis suggests that the vacancy migrates by sec... | cond-mat_mtrl-sci |
Superconductivity in intercalated buckled two-dimensional materials:
KGe$_2$: Germanene has emerged as a novel two-dimensional material with various
interesting properties and applications. Here we report the possibility of
superconductivity in a stable potassium intercalated germanene compound,
KGe$_2$, with a trans... | cond-mat_mtrl-sci |
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