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Tuning the two-dimensional electron gas at the LaAlO3/SrTiO3(001)
interface by metallic contacts: First principles calculations reveal that adding a metallic overlayer on
LaAlO3/SrTiO3(001) eliminates the electric field within the polar LaAlO3 film
and thus suppresses the thickness-dependent insulator-to-metal transi... | cond-mat_mtrl-sci |
Early stage formation of graphene on the C-face of 6H-SiC: An investigation of the early stage formation of graphene on the C-face of
6H-SiC is presented. We show that the sublimation of few atomic layers of Si
out of the SiC substrate is not homogeneous. In good agreement with the results
of theoretical calculations i... | cond-mat_mtrl-sci |
3-omega method for thermal properties of thin film multilayers: Short review on the different models for the electro-thermal 3-omega method.
We present the deduction of the fundamental relation between the 3-omega
voltage with the temperature rise to determine the thermal conductivity. The
usage of the anisotropy of th... | cond-mat_mtrl-sci |
Efficient Photon Upconverters with Ionic Liquids: This paper presents the development and characterization of photon
upconverters fabricated with ionic liquids (ILs), which are novel fluids that
are recently drawing attention due to their unique properties, such as
negligible vapor pressures and high thermal stabilitie... | cond-mat_mtrl-sci |
Simulation of XANES spectroscopy and the calculation of total energies
for N-heterocyclic carbenes on Au(111): It has recently been demonstrated that N-heterocyclic carbenes (NHCs) form
self-assembled monolayers (SAMs) on metal surfaces. Consequently, it is
important to both characterize and understand their binding ... | cond-mat_mtrl-sci |
Numerical Study of Crystal Size Distribution in Polynuclear Growth: The crystal size distribution in polynuclear growth is numerically studied
using a coupled map lattice model. The width of the size distribution depends
on c/D, where c is the growth rate at interface sites and $D$ is the diffusion
constant. When c/D i... | cond-mat_mtrl-sci |
A survey of energies from pure metals to multi-principal element alloys: In materials science, a wide range of properties of materials are governed by
various types of energies, including thermal, physicochemical, structural, and
mechanical energies. In 2005, Dr. Frans Spaepen used crystalline
face-centered-cubic (fcc)... | cond-mat_mtrl-sci |
Possible high-temperature superconductors predicted from electronic
structure and data-filtering algorithms: We report here the completion of the electronic structure of the majority of
the known stoichiometric inorganic compounds, as listed in the International
Crystal Structure Data-base (ICSD). We make a detailed ... | cond-mat_mtrl-sci |
Modeling Heterogeneous Materials via Two-Point Correlation Functions:
II. Algorithmic Details and Applications: In the first part of this series of two papers, we proposed a theoretical
formalism that enables one to model and categorize heterogeneous materials
(media) via two-point correlation functions S2 and introd... | cond-mat_mtrl-sci |
Thermodynamic properties of a tetramer
ferro-ferro-antiferro-antiferromagnetic Ising-Heisenberg bond alternating
chain as a model system for Cu(3-Clpy)$_2$(N$_3$)$_2$: Thermodynamic properties of a tetramer
ferro-ferro-antiferro-antiferromagnetic Ising-Heisenberg bond alternating chain
are investigated by the use o... | cond-mat_mtrl-sci |
Laplacian-level density functionals for the kinetic energy density and
exchange-correlation energy: We construct a Laplacian-level meta-generalized gradient approximation
(meta-GGA) for the non-interacting (Kohn-Sham orbital) positive kinetic energy
density $\tau$ of an electronic ground state of density $n$. This me... | cond-mat_mtrl-sci |
Quantitative comparison of the magnetic proximity effect in Pt detected
by XRMR and XMCD: X-ray resonant magnetic reflectivity (XRMR) allows for the simultaneous
measurement of structural, optical and magnetooptic properties and depth
profiles of a variety of thin film samples. However, a same-beamtime
same-sample sy... | cond-mat_mtrl-sci |
Site-Selective Oxygen Vacancy Formation Derived from the Characteristic
Crystal Structures of in Sn-Nb complex Oxides: Divalent tin oxides have attracted considerable attention as novel p-type
oxide semiconductors, which are essential for realizing future oxide electronic
devices. Recently, p-type Sn2Nb2O7 and SnNb2O... | cond-mat_mtrl-sci |
First-principles prediction of high-entropy-alloy stability: High entropy alloys (HEAs) are multicomponent compounds whose high
configurational entropy allows them to solidify into a single phase, with a
simple crystal lattice structure. Some HEA's exhibit desirable properties, such
as high specific strength, ductility... | cond-mat_mtrl-sci |
High-temperature cyclic oxidation kinetics and microstructural
transition mechanisms of Ti-6Al-4V composites reinforced with hybrid
(TiC+TiB) networks: The microstructural features and high-temperature oxidation resistance of
hybrid (TiC+TiB) networks reinforced Ti-6Al-4V composites were investigated
after fabricat... | cond-mat_mtrl-sci |
Piezo films with adjustable anisotropic strain for bending actuators
with tunable bending profiles: We present a method to produce in-plane polarized piezo films with a freely
adjustable ratio of the strains in orthogonal in-plane directions. They can be
used in piezo bending actuators with a tunable curvature profil... | cond-mat_mtrl-sci |
Correlating atom probe tomography with X-Ray and electron spectroscopies
to understand microstructure-activity relationships in electrocatalysts: The search for a new energy paradigm with net-zero carbon emissions requires
new technologies for energy generation and storage that are at the crossroad
between engineerin... | cond-mat_mtrl-sci |
Peierls Distortion in Two-Dimensional Tight-Binding Model: The Peierls distortions in a two-dimensional electron-lattice system
described by a Su-Schrieffer-Heeger type model extended to two-dimensions are
numerically studied for a square lattice. The electronic band is just
half-filled and the nesting vector is ($\pi/... | cond-mat_mtrl-sci |
Mirror real Chern insulator in two and three dimensions: A real Chern insulator (RCI) featuring a real Chern number and a second-order
boundary mode appears in a two-dimensional (2D) system with the space-time
inversion symmetry (PT ). Here, we propose a kind of RCI: mirror real Chern
insulator (MRCI) which emerges fro... | cond-mat_mtrl-sci |
Simulations on the elastic response of amorphous and nanocomposite
carbon: Theoretical calculations of the elastic response of carbon composites and
amorphous carbon are reported. The studied composites consist of crystalline
nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in
amorphous carbon ... | cond-mat_mtrl-sci |
Experimental determination and modelling of volume shrinkage in curing
thermosets: This work deals with the characterisation and modelling of the curing process
and its associated volume changes of an epoxy based thermoset resin.
Measurements from differential scanning calorimetry (DSC) define the progress
of the che... | cond-mat_mtrl-sci |
New type of incommensurate magnetic ordering in Mn3TeO6: The complex metal oxide Mn3TeO6 exhibits a corundum related structure and has
been prepared both in forms of single crystals by chemical transport reactions
and of polycrystalline powders by a solid state reaction route. The crystal
structure and magnetic propert... | cond-mat_mtrl-sci |
Two-dimensional ferroelectrics from high throughput computational
screening: We report a high throughput computational search for two-dimensional
ferroelectric materials. The starting point is 252 pyroelectric materials from
the computational 2D materials database (C2DB) and from these we identify 64
ferroelectric ma... | cond-mat_mtrl-sci |
Acoustic Cyclotron Resonance and Giant High Frequency Magnetoacoustic
Oscillations in Metals with Locally Flattened Fermi Surface: We consider the effect of local flattening on the Fermi surface (FS) of a
metal upon geometric oscillations of the velocity and attenuation of ultrasonic
waves in the neighborhood of the ... | cond-mat_mtrl-sci |
Spin-wave-induced spin torque in Rashba spin-orbit coupling system: We study the effects of Rashba spin-orbit coupling on the spin torque induced
by spin waves, which are the plane wave dynamics of magnetization. The spin
torque is derived from linear response theory, and we calculate the dynamic
spin torque by conside... | cond-mat_mtrl-sci |
Overview of phase-field models for fatigue fracture in a unified
framework: In the last ten years, the phase-field method has gained much attention as a
novel method to simulate fracture due to its straightforward way allowing to
cover crack initiation and propagation without additional conditions. More
recently, it ... | cond-mat_mtrl-sci |
A First Principles Investigation of Native Interstitial Diffusion in
Cr2O3: First principles density functional theory (DFT) investigation of native
interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3
reveals that interstitials are more mobile than vacancies of corresponding
species. Cr inter... | cond-mat_mtrl-sci |
Study of spin-phonon coupling and magnetic field induced spin
reorientation in polycrystalline multiferroic $GdFeO_3$: The present work reports the preparation of polycrystalline multiferroic
$GdFeO_3$ (GdFO) and characterization with x-ray diffraction (XRD),
magnetization, temperature dependent Raman spectroscopy, t... | cond-mat_mtrl-sci |
Edge Modes and Asymmetric Wave Transport in Topological Lattices:
Experimental Characterization at Finite Frequencies: Although topological mechanical metamaterials have been extensively studied
from a theoretical perspective, their experimental characterization has been
lagging. To address this shortcoming, we prese... | cond-mat_mtrl-sci |
Revealing Correlation of Valence State with Nanoporous Structure in
Cobalt Catalyst Nanoparticles by in Situ Environmental TEM: Simultaneously probing the electronic structure and morphology of materials
at the nanometer or atomic scale while a chemical reaction proceeds is
significant for understanding the underlyin... | cond-mat_mtrl-sci |
First-principles study of PbTiO$_3$ under uniaxial strains and stresses: The behavior of PbTiO$_3$ under uniaxial strains and stresses is investigated
from first-principles calculations within density functional theory. We show
that irrespectively of the uniaxial mechanical constraint applied, the system
keeps a purely... | cond-mat_mtrl-sci |
Surface-state-dominated transport in crystals of the topological
crystalline insulator In-doped Pb$_{1-x}$Sn$_x$Te: Three-dimensional topological insulators and topological crystalline
insulators represent new quantum states of matter, which are predicted to have
insulating bulk states and spin-momentum-locked gaples... | cond-mat_mtrl-sci |
Hydrogen Compounds of Group-IV Nanosheets: The structural and electronic properties of the hydrides of silicene and
germanene have been studied using ab initio calculations. The trend for the M-H
(M=C, Si, Ge) bond lengths, and corresponding bond energies, is consistent with
the atomic size trend, and comparable to tho... | cond-mat_mtrl-sci |
Spin-dependent Transparency of Ferromagnet/Superconductor Interfaces: Because the physical interpretation of the spin-polarization of a ferromagnet
determined by point-contact Andreev reflection (PCAR) is non-trivial, we have
carried out parameter-free calculations of PCAR spectra based upon a
scattering-theory formula... | cond-mat_mtrl-sci |
Wave mechanics in media pinned at Bravais lattice points: The propagation of waves through microstructured media with periodically
arranged inclusions has applications in many areas of physics and engineering,
stretching from photonic crystals through to seismic metamaterials. In the
high-frequency regime, modelling su... | cond-mat_mtrl-sci |
Anisotropic magnetoresistance of spin-orbit coupled carriers scattered
from polarized magnetic impurities: Anisotropic magnetoresistance (AMR) is a relativistic magnetotransport
phenomenon arising from combined effects of spin-orbit coupling and broken
symmetry of a ferromagnetically ordered state of the system. In t... | cond-mat_mtrl-sci |
Coherent control of spontaneous emission of a three-level atom in a
coherent photonic band gap reservoir: By studying the fluorescence and optical properties of a three-level system,
we propose a new point of view on the coherent control of these spectra. With
the definite phase difference between the fields of the a... | cond-mat_mtrl-sci |
Strain tunability of perpendicular magnetic anisotropy in van der Waals
ferromagnets VI3: Layered ferromagnets with high coercivity have special applications in
nanoscale memory elements in electronic circuits, such as data storage.
Therefore, searching for new hard ferromagnets and effectively tuning or
enhancing th... | cond-mat_mtrl-sci |
Mode-Dependent Damping in Metallic Antiferromagnets Due to
Inter-Sublattice Spin Pumping: Damping in magnetization dynamics characterizes the dissipation of magnetic
energy and is essential for improving the performance of spintronics-based
devices. While the damping of ferromagnets has been well studied and can be
a... | cond-mat_mtrl-sci |
The mechanical response of a creased sheet: We investigate the mechanics of thin sheets decorated by non-interacting
creases. The system considered here consists in parallel folds connected by
elastic panels. We show that the mechanical response of the creased structure
is twofold, depending both on the bending deforma... | cond-mat_mtrl-sci |
Multiferroic and magnetoelectric nature of GaFeO3, AlFeO3 and related
oxides: GaFeO3, AlFeO3 and related oxides are ferrimagnetic exhibiting
magnetodielectric effect. There has been no evidence to date for
ferroelectricity and hence multiferroicity in these oxides. We have
investigated these oxides as well as oxides ... | cond-mat_mtrl-sci |
Complete Strain Mapping of Nanosheets of Tantalum Disulfide: Quasi-two-dimensional (quasi-2D) materials hold promise for future
electronics because of their unique band structures that result in electronic
and mechanical properties sensitive to crystal strains in all three dimensions.
Quantifying crystal strain is a pr... | cond-mat_mtrl-sci |
Highly sensitive NO2 sensors by pulsed laser deposition on graphene: Graphene as a single-atomic-layer material is fully exposed to environment
and has therefore a great potential for creating of sensitive gas sensors.
However, in order to realize this potential for different polluting gases,
graphene has to be functio... | cond-mat_mtrl-sci |
Impurity-induced transition to a Mott insulator in Sr$_3$Ru$_2$O$_7$: The electrical, magnetic, and structural properties of
Sr$_3$(Ru$_{1-x}$Mn$_x$)$_2$O$_7$ (0 $\leq x \leq$ 0.2) are investigated. The
parent compound Sr$_3$Ru$_2$O$_7$ is a paramagnetic metal, critically close to
magnetic order. We have found that, wi... | cond-mat_mtrl-sci |
Directional Anisotropy of Crack Propagation Along $Σ$3 Grain
Boundary in BCC Fe: Crack growth behaviour along the coherent twin boundary (CTB), i.e.,
$\Sigma$3{112} of BCC Fe is investigated using molecular dynamics (MD)
simulations. The growth of an atomistically sharp crack with {112}$<$110$>$
orientation has been ... | cond-mat_mtrl-sci |
Refined Geometry and Frozen Phonons in KNbO3: In order to arrive at ultimately accurate results available with the LMTO
method in the local density approximation, the stability of full-potential LMTO
predictions for off-center displacements in KNbO3, as depending on the choice
of basis and expansion cutoffs, has been t... | cond-mat_mtrl-sci |
Anomalous resistivity upturn in the van der Waals ferromagnet
Fe$_5$GeTe$_2$: Fe$_5$GeTe$_2$ (n = 3, 4, 5) have recently attracted increasing attention due
to their two-dimensional van der Waals characteristic and high temperature
ferromagnetism, which make promises for spintronic devices. The Fe(1) split
site is one... | cond-mat_mtrl-sci |
Magnetic force microscopy investigation of arrays of nickel nanowires
and nanotubes: The magnetic properties of arrays of nanowires (NWs) and nanotubes (NTs), 150
nm in diameter, electrodeposited inside nanoporous polycarbonate membranes are
investigated. The comparison of the nanoscopic magnetic force microscopy (MF... | cond-mat_mtrl-sci |
First principles prediction of structural and electronic properties of
TlxIn(1-x)N alloy: Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have
been evaluated from first principles. The band structures have been obtained
within the density functional theory (DFT), the modified Becke-Johnson (MBJL... | cond-mat_mtrl-sci |
Observation of sharp metamagnetic transition, Griffiths like phase and
glassy nature in double perovskite Eu2CoMnO6: In the present investigation, some novel magnetic behaviors exhibited by
double perovskite (DP) Eu2CoMnO6(ECMO) has been reported. XRD analysis of ECMO
showed that it has a monoclinic crystal structure... | cond-mat_mtrl-sci |
Uncooled bolometer response of a low noise La2/3Sr1/3MnO3 thin film: We report measurements of the optical responses of a La2/3Sr1/3MnO3 (LSMO)
sample at a wavelength of 533 nm in the 300-400 K range. The 200 nm thick film
was grown by pulsed laser deposition on (100) SrTiO3 substrate and showed
remarkably low noise. A... | cond-mat_mtrl-sci |
On the mechanism behind the inverse melting in systems with competing
interactions: Here we present a fundamental comprehension of the microscopic mechanisms
leading to the emergence of inverse melting transitions by considering a
thorough mean-field analysis of a variety of minimal models with different
competing in... | cond-mat_mtrl-sci |
A Predictive Multiphase Model of Silica Aerogels for Building Envelope
Insulations: This work develops a multiphase thermomechanical model of porous silica
aerogel and implements an uncertainty analysis framework consisting of the
Sobol methods for global sensitivity analyses and Bayesian inference using a
set of exp... | cond-mat_mtrl-sci |
Effect of strain on electronic and thermoelectric properties of few
layers to bulk MoS$_{2}$: The sensitive dependence of electronic and thermoelectric properties of
MoS$_2$ on the applied strain opens up a variety of applications in the
emerging area of straintronics. Using first principles based density functional
... | cond-mat_mtrl-sci |
Plethora of tunable Weyl fermions in kagome magnet Fe3Sn2 thin films: Interplay of magnetism and electronic band topology in unconventional magnets
enables the creation and fine control of novel electronic phenomena. In this
work, we use scanning tunneling microscopy and spectroscopy to study thin films
of a prototypic... | cond-mat_mtrl-sci |
Formation of Core-Shell Precipitates in off-stochiometric Ni-Mn-Sn
Heusler alloys probed through the induced Sn-moment: The Shell-ferromagnetic effect originates from the segregation process in
off-stochiometric Ni-Mn-based Heusler. In this work, we investigate the
precipitation process of L2$_1$-ordered Ni$_2$MnSn a... | cond-mat_mtrl-sci |
A systematic study of four series of electron-doped rare earth
manganates, LnxCa1-xMnO3 (Ln=La, Nd, Gd and Y) over the x=0.02-0.25
composition range: Electrical and magnetic properties of four series of manganates LnxCa1-xMnO3
(Ln=La, Nd, Gd and Y) have been studied in the electron doped regime
(x=0.02-0.25) in ord... | cond-mat_mtrl-sci |
Electronic stopping for protons and α particles from
first-principles electron dynamics: The case of silicon carbide: We present the first-principles determination of electronic stopping power
for protons and {\alpha} particles in a semiconductor material of great
technological interest: silicon carbide. The calculat... | cond-mat_mtrl-sci |
Two and one-dimensional honeycomb structures of silicon and germanium: Based on first-principles calculations of structure optimization, phonon
modes and finite temperature molecular dynamics, we predict that silicon and
germanium have stable, two-dimensional, low-buckled, honeycomb structures.
Similar to graphene, the... | cond-mat_mtrl-sci |
Total energy calculation for the metallic hcp phase of Zn in the bulk,
layered, and quantum dot limits: The structural and electronic properties of the metallic hcp phase of Zn in
the bulk, monolayer, bilayer, and quantum dot limits have been studied by using
total energy calculations. From our calculated density of ... | cond-mat_mtrl-sci |
Possible structural and bond reconstruction in 2D ferromagnetic
semiconductor VSe2 under uniaxial stress: 2D semiconducting transition metal dichalcogenides have been used to make
high-performance electronic, spintronic, and optoelectronic devices. Recently,
room-temperature ferromagnetism and semiconducting property... | cond-mat_mtrl-sci |
Thermoelectric figure of merit of tau-type conductors of several donors: Dimensionless thermoelectric figure of merit $ZT$ is investigated for
two-dimensional organic conductors $\tau-(EDO-S,S-DMEDT-TTF)_2(AuI_2)_{1+y}$,
$\tau$-(EDT-S,S-DMEDT-TTF)_2(AuI_2)_{1+y}$ and
$\tau$-(P-S,S-DMEDT-TTF)_2(AuI_2)_{1+y}$ ($y \le 0.8... | cond-mat_mtrl-sci |
Broken translational and rotational symmetries in LiMn1.5Ni0.5O4 spinel: In condensed matter physics broken symmetries and emergence of
quasi-particles are intimately linked to each other. Whenever a symmetry is
broken, it leaves its fingerprints, and that may be observed indirectly via its
influence on the other quasi... | cond-mat_mtrl-sci |
Demystifying magnetic resonance measurements of the true diffusion
propagator: In a recent work, a method for the magnetic resonance (MR) measurement of the
true diffusion propagator was introduced, which was subsequently implemented
and validated for free diffusion on a benchtop MR scanner. Here, we provide a
brief ... | cond-mat_mtrl-sci |
Intraband divergences in third order optical response of 2D systems: The existence of large nonlinear optical coefficients is one of the
preconditions for using nonlinear optical materials in nonlinear optical
devices. For a crystal, such large coefficients can be achieved by matching
photon energies with resonant ener... | cond-mat_mtrl-sci |
GaAs(111)A and B in hydrazine sulfide solutions : extreme polarity
dependence of surface adsorption processes: Chemical bonds formed by hydrazine-sulfide treatment of GaAs(111) were
studied by synchrotron photoemission spectroscopy. At the B surface, the top
arsenic atoms are replaced by nitrogen atoms, while GaAs(11... | cond-mat_mtrl-sci |
Symmetric Versus Nonsymmetric Structure of the Phosphorus Vacancy on
InP(110): The atomic and electronic structure of positively charged P vacancies on
InP(110) surfaces is determined by combining scanning tunneling microscopy,
photoelectron spectroscopy, and density-functional theory calculations. The
vacancy exhibi... | cond-mat_mtrl-sci |
Discovery of stable surfaces with extreme work functions by
high-throughput density functional theory and machine learning: The work function is the key surface property that determines how much energy
is required for an electron to escape the surface of a material. This property
is crucial for thermionic energy conv... | cond-mat_mtrl-sci |
PhySRNet: Physics informed super-resolution network for application in
computational solid mechanics: Traditional approaches based on finite element analyses have been
successfully used to predict the macro-scale behavior of heterogeneous
materials (composites, multicomponent alloys, and polycrystals) widely used in
... | cond-mat_mtrl-sci |
Direct Measurement of the Electronic Structure and band gap nature of
atomic-layer-thick 2H-MoTe2: The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples
are prepared by a new mechanical exfoliation method. Based on such high-quality
samples, we report the first direct electronic structure study o... | cond-mat_mtrl-sci |
Magnetoelectric coupling in polycrystalline FeVO4: We report coupling between magnetic and electric orders for antiferromagnetic
polycrystalline FeVO4 in which magnetism-induced polarization has been recently
found in noncollinear antiferromagnetic state below the second
antiferromagnetic phase transition at TN2=15.7K.... | cond-mat_mtrl-sci |
Magnetism of two-dimensional defects in Pd: stacking faults, twin
boundaries and surfaces: Careful first-principles density functional calculations reveal the
importance of hexagonal versus cubic stacking of closed packed planes of Pd as
far as local magnetic properties are concerned. We find that, contrary to the
st... | cond-mat_mtrl-sci |
Detecting and Directing Single Molecule Binding Events on H-Si(100) with
Application to Ultra-dense Data Storage: Many new material systems are being explored to enable smaller, more capable
and energy efficient devices. These bottom up approaches for atomic and
molecular electronics, quantum computation, and data st... | cond-mat_mtrl-sci |
Theory of magnetic domains in uniaxial thin films: For uniaxial easy axis films, properties of magnetic domains are usually
described within the Kittel model, which assumes that domain walls are much
thinner than the domains. In this work we present a simple model that includes
a proper description of the magnetostatic... | cond-mat_mtrl-sci |
Current correlation functions for chemical sensors based on DNA
decorated carbon nanotube: The current characteristics of DNA decorated carbon nanotubes for different
gas odors are studied. A simple model of charge transfer between the
Gas-DNA-base complex and single wall carbon nanotube (SWCN) is proposed to
explain... | cond-mat_mtrl-sci |
Measuring Dislocation Density in Aluminum with Resonant Ultrasound
Spectroscopy: Dislocations in a material will, when present in enough numbers, change the
speed of propagation of elastic waves. Consequently, two material samples,
differing only in dislocation density, will have different elastic constants, a
quanti... | cond-mat_mtrl-sci |
Novel Cyano-Bridged 4f-3d Coordination Polymers with a Unique 2D
Topological Architecture and Unusual Magnetic Behavior: Cyano-bridged bimetallic hybrid Prussian Blue one- to three-dimensional
(1D-3D) coordination polymers based on [M(CN)6]3- (M = Fe, Cr, Mn) have
attracted great attention because of their rich and i... | cond-mat_mtrl-sci |
Trends in Ferromagnetism in Mn doped dilute III-V alloys from a density
functional perspective: Mn doping in dilute III-V alloys has been examined as a route to enhance
ferromagnetic stability. Strong valence band bowing is expected at the dilute
limit, implying a strong modification of the ferromagnetic stability up... | cond-mat_mtrl-sci |
Magnetism, spin-wave relaxation and spiral exchange in a trilayer
magnetic junction: We study the non-collinear exchange coupling across a trilayer magnetic
junction consisting of two ferromagnets separated by a thin dilute magnetic
semiconductor containing itinerant carriers with finite spin relaxation. It is
remark... | cond-mat_mtrl-sci |
Observation of magnetocapacitance in ferromagnetic nanowires: The authors have investigated magnetic domain wall induced capacitance
variation as a tool for the detection of magnetic reversal in magnetic
nanowires for in-plane (NiFe) and out-of-plane (Co/Pd) magnetization
configurations. The switching fields in the cap... | cond-mat_mtrl-sci |
The First Synchrotron Infrared Beamlines at the ALS: Spectromicroscopy
and Fast Timing: Two recently commissioned infrared beamlines on the 1.4 bending magnet port
at the Advanced Light Source, LBNL, are described. Using a synchrotron as an IR
source provides three primary advantages: increased brightness, very fast ... | cond-mat_mtrl-sci |
SLKMC-II study of self-diffusion of small Ni clusters on Ni (111)
surface: We studied self-diffusion of small 2D Ni islands (consisting of up to 10
atoms) on Ni (111) surface using a self-learning kinetic Monte Carlo (SLKMC-II)
method with an improved pattern-recognition scheme that allows inclusion of
both fcc and h... | cond-mat_mtrl-sci |
Spin-filtering and Disorder Induced Giant Magnetoresistance in Carbon
Nanotubes: Ab Initio Calculations: Nitrogen-doped carbon nanotubes can provide reactive sites on the
porphyrin-like defects. It's well known that many porphyrins have transition
metal atoms, and we have explored transition metal atoms bonded to tho... | cond-mat_mtrl-sci |
Ab initio DFT+U study of He atom incorporation into UO2 crystals: We present and discuss results of a density functional theory (DFT) study of
a perfect UO2 crystals and He atoms in octahedral interstitial positions. We
have calculated basic bulk crystal properties and He incorporation energies
into the low temperature... | cond-mat_mtrl-sci |
Magnetic nanographite: Hydrogenated nanographite can display spontaneous magnetism. Recently we
proposed that hydrogenation of nanographite is able to induce finite
magnetization. We have performed theoretical investigation of a graphene ribbon
in which each carbon is bonded to two hydrogen atoms at one edge and to a
s... | cond-mat_mtrl-sci |
Static corrections versus dynamic correlation effects in the valence
band Compton profile spectra of Ni: We compute the Compton profile of Ni using the Local Density Approximation of
Density Functional Theory supplemented with electronic correlations treated at
different levels. The total/magnetic Compton profiles sh... | cond-mat_mtrl-sci |
Temperature and bias voltage dependence of Co/Pd multilayer-based
magnetic tunnel junctions with perpendicular magnetic anisotropy: Temperature- and bias voltage-dependent transport measurements of magnetic
tunnel junctions (MTJs) with perpendicularly magnetized Co/Pd electrodes are
presented. Magnetization measureme... | cond-mat_mtrl-sci |
Low-Energy Electron Diffraction With Energy Invariant Carrier Wave
Wavenumber Modulated by Exchange-Correlation Interaction: We present low-energy electron diffraction (LEED) as elastic electron-atom
scattering (EEAS) operating in a target crystal waveguide where a Coulombic
carrier wave is wavenumber modulated by ex... | cond-mat_mtrl-sci |
Tunability of the optical absorption in small silver cluster-polymer
hybrid systems: We have calculated the absorption characteristics of different hybrid systems
consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA)
using the time-dependent density-functional theory. The polymer is found to
... | cond-mat_mtrl-sci |
Effect of Gd/Nd doping on the magnetic properties of PrMnO3: A study on temperature dependent magnetic properties of single phase
orthorhombic perovskites system associated with space group Pbnm compounds
Pr1-x(Gd/Nd)xMnO3 (x=0.3, 0.5, 0.7) was carried out. A magnetization reversal
is observed below the Neel temperatur... | cond-mat_mtrl-sci |
Silicon nanowire band gap modification: Band gap modification for small-diameter (1 nm) silicon nanowires resulting
from the use of different species for surface termination is investigated by
density functional theory calculations. Because of quantum confinement,
small-diameter wires exhibit a direct band gap that inc... | cond-mat_mtrl-sci |
The quantum spin Hall effect and topological insulators: In topological insulators, spin-orbit coupling and time-reversal symmetry
combine to form a novel state of matter predicted to have exotic physical
properties. | cond-mat_mtrl-sci |
Ten-million-atom electronic structure calculations on the K computer
with a massively parallel order-N theory: A massively parallel order-N electronic structure theory was constructed by
an interdisciplinary research between physics, applied mathematics and computer
science. (1) A high parallel efficiency with ten-mi... | cond-mat_mtrl-sci |
Charged surfaces and slabs in periodic boundary conditions: Plane wave density functional theory codes generally assume periodicity in
all three dimensions. This causes difficulties when studying charged systems,
for instance energies per unit cell become infinite, and, even after being
renormalised by the introduction... | cond-mat_mtrl-sci |
Dislocations and cracks in generalized continua: Dislocations play a key role in the understanding of many phenomena in solid
state physics, materials science, crystallography and engineering. Dislocations
are line defects producing distortions and self-stresses in an otherwise
perfect crystal lattice. In particular, d... | cond-mat_mtrl-sci |
Is there something of the MCT in orientationally disordered crystals ?: Molecular Dynamics simulations have been performed on the orientationally
disordered crystal chloroadamantane: a model system where dynamics are almost
completely controlled by rotations. A critical temperature T_c = 225 K as
predicted by the Mode ... | cond-mat_mtrl-sci |
Dependence of Magnetic Anisotropy and Magnetoresistance of
Ni81Fe19-Films on Annealing: Permalloy (Py:Ni81Fe19) exhibits an anisotropic magnetoresistance (AMR) which
is very often used to read magnetic signals from storage devices. Py-films of
thickness 20nm were prepared by dc-magnetron sputtering in a magnetic fiel... | cond-mat_mtrl-sci |
Spin Dependent Lifetimes and Spin-orbit Hybridization Points in Heusler
Compounds: We present an ab initio calculation of the k and spin-resolved electronic
lifetimes in the half-metallic Heusler compounds Co(2)MnSi and Co(2)FeSi. We
determine the spin-flip and spin-conserving contributions to the lifetimes and
study... | cond-mat_mtrl-sci |
Spontaneous anomalous Hall effect arising from an unconventional
compensated magnetic phase in a semiconductor: The anomalous Hall effect, commonly observed in metallic magnets, has been
established to originate from the time-reversal symmetry breaking by an
internal macroscopic magnetization in ferromagnets or by a ... | cond-mat_mtrl-sci |
Giant interfacial perpendicular magnetic anisotropy in MgO/CoFe/capping
layer structures: Magnetic tunnel junction (MTJ) based on CoFeB/MgO/CoFeB structures is of
great interest due to its application in the spin-transfer-torque magnetic
random access memory (STT-MRAM). Large interfacial perpendicular magnetic
anisot... | cond-mat_mtrl-sci |
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