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A fully ab initio approach to inelastic atom-surface scattering: We introduce a fully ab initio theory for inelastic scattering of any atom from any surface exciting single phonons, and apply the theory to helium scattering from Nb(100). The key aspect making our approach general is a direct first-principles evaluation...	cond-mat_mtrl-sci
Metalloboranes from first-principles calculations: A candidate for high-density hydrogen storage: Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme....	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
On microcontinuum field theories: the Eshelby stress tensor and incompatibility conditions: We investigate linear theories of incompatible micromorphic elasticity, incompatible microstretch elasticity, incompatible micropolar elasticity and the incompatible dilatation theory of elasticity (elasticity with voids). The...	cond-mat_mtrl-sci
Excitonic Photoluminescence properties of nanocrystalline GaSb and Ga0.62In0.38Sb embedded in silica films: The GaSb and Ga0.62In0.38Sb nanocrystals were embedded in the SiO2 films by radio-frequency magnetron co-sputtering and were grown on GaSb and Si substrates at different temperatures. We present results on the ...	cond-mat_mtrl-sci
Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes: We report first-principles calculations of the effects of quasiparticle self-energy and electron-hole interaction on the optical properties of single-walled BN nanotubes. Excitonic effects are shown to be even more im...	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
Buckled honeycomb lattice and unconventional magnetic response: We study the magnetic response of buckled honeycomb-lattice materials. The buckling breaks the sublattice symmetry, enhances the spin-orbit coupling, and allows the tuning of a topological quantum phase transition. As a result, there are two doubly degener...	cond-mat_mtrl-sci
Tunable mechanical and thermal properties of ZnS/CdS core/shell nanowires: Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change ...	cond-mat_mtrl-sci
Unusually High and Anisotropic Thermal Conductivity in Amorphous Silicon Nanostructures: Amorphous Si (a-Si) nanostructures are ubiquitous in numerous electronic and optoelectronic devices. Amorphous materials are considered to possess the lower limit to the thermal conductivity (k), which is ~1 W/m-K for a-Si. Howev...	cond-mat_mtrl-sci
Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption: The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of...	cond-mat_mtrl-sci
Novel experimental design for high pressure - high temperature electrical resistance measurements in a 'Paris-Edinburgh' large volume press: We present a novel experimental design for high sensitivity measurements of the electrical resistance of samples at high pressures (0-6GPa) and high temperatures (300-1000K) in ...	cond-mat_mtrl-sci
Electronic and optical properties in graphane: We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations. The absorption spectrum hardly dep...	cond-mat_mtrl-sci
Inherent heating instability of direct microwave sintering process: Sample analysis for porous 3Y-ZrO2: Direct microwave heating of 3Y-ZrO 2 is studied at frequency of 2.45 GHz. Different conditions of input power, sample position and size are tested. For the first time, the experimentally known instability of microw...	cond-mat_mtrl-sci
NiCl3 Monolayer: Dirac Spin-Gapless Semiconductor and Chern Insulator: The great obstacle for practical applications of the quantum anomalous Hall (QAH) effect is the lack of suitable QAH materials (Chern insulators) with large non-trivial band gap, room-temperature magnetic order and high carrier mobility. The Nickle ...	cond-mat_mtrl-sci
Combined experimental and theoretical investigation of the premartensitic transition in Ni$_2$MnGa: Ultraviolet-photoemission (UPS) measurements and supporting specific-heat, thermal-expansion, resistivity and magnetic-moment measurements are reported for the magnetic shape-memory alloy Ni$_2$MnGa over the temperatur...	cond-mat_mtrl-sci
Advanced calculations of x-ray spectroscopies with FEFF10 and Corvus: The real-space Green's function code FEFF has been extensively developed and used for calculations of x-ray and related spectra, including x-ray absorption (XAS), x-ray emission (XES), inelastic x-ray scattering, and electron energy loss spectra (EEL...	cond-mat_mtrl-sci
Analysis of the linear relationship between asymmetry and magnetic moment at the M-edge of 3d transition metals: The magneto-optical response of Fe and Ni during ultrafast demagnetization is studied experimentally and theoretically. We have performed pump-probe experiments in the transverse magneto-optical Kerr effec...	cond-mat_mtrl-sci
Quantitative Phase Field Model for Electrochemical Systems: Modeling microstructure evolution in electrochemical systems is vital for understanding the mechanism of various electrochemical processes. In this work, we propose a general phase field framework that is fully variational and thus guarantees that the energy d...	cond-mat_mtrl-sci
Real time optical observation and control of atomically thin transition metal dichalcogenide synthesis: Understanding the mechanisms involved in chemical vapour deposition (CVD) synthesis of atomically thin transition metal dichalcogenides (TMDCs) requires the precise control of numerous growth parameters. All the pr...	cond-mat_mtrl-sci
Shack-Hartmann wavefront sensing: A new approach to time-resolved measurement of stress intensity during dynamic fracture of small brittle specimens: The stress intensity factor is important for understanding crack initiation and propagation. Because it cannot be measured directly, the characterization of the stres...	cond-mat_mtrl-sci
Ultrafast electronic and lattice dynamics in laser-excited crystalline bismuth: Femtosecond spectroscopy is applied to study transient electronic and lattice processes in bismuth. Components with relaxation times of 1 ps, 7 ps and ~ 1 ns are detected in the photoinduced reflectivity response of the crystal. To facili...	cond-mat_mtrl-sci
Random sequential adsorption of tetramers: Adsorption of tetramer built of four identical spheres was studied numerically using the Random Sequential Adsorption (RSA) algorithm. Tetramers were adsorbed on a two dimensional, flat and homogeneous surface. Two different models of the adsorbate were investigated: a rhomboi...	cond-mat_mtrl-sci
Hybrid Optical Modes in Hexagonal Crystals: In nanostructure electronic devices, it is well-known that the optical lattice waves in the constituent semiconductor crystals have to obey both mechanical and electrical boundary conditions at an interface. The theory of hybrid optical modes, established for cubic crystals, ...	cond-mat_mtrl-sci
Twist-bend heliconical chiral nematic liquid crystal phase of an achiral rigid bent-core mesogen: The chiral, heliconical (twist-bend) nematic ground state is reported in an achiral, rigid, bent-core mesogen (UD68). Similar to the nematic twist-bend (NTB) phase observed in bent molecular dimers, the NTB phase of UD68...	cond-mat_mtrl-sci
Spin dynamics from a constrained magnetic Tight-Binding model: A dynamics of the precession of coupled atomic moments in the tight-binding (TB) approximation is presented. By implementing an angular penalty functional in the energy that captures the magnetic effective fields self-consistently, the motion of the orienta...	cond-mat_mtrl-sci
Improvement of the poly-3-hexylthiophene transistor performance using small molecule contact functionalization: We demonstrate an approach to improve poly-3-hexylthiophene field effect transistors by modifying the gold contacts with monolayer thick pentacenequinone (PQ) or naphthalene (NL). The effective contact resi...	cond-mat_mtrl-sci
Drude weight in presence of nonlocal potentials: The nonlocal potential contributes an extra term to the velocity operator; I show here that such term affects the formal expression of the Drude weight in a nontrivial way. Notably, the present main result fixes a disturbing discrepancy in the Dreyer-Coh-Stengel sum rule...	cond-mat_mtrl-sci
Phase Transition of Iron-based Single Crystals at Extreme Strain Rates under Dynamic Loadings: Phase transition of iron, as a prototype of martensite phase transition under dynamic loadings, exhibits huge diverges in its TP among experiments with different pressure medium and loading rates, even in the same initial s...	cond-mat_mtrl-sci
Temperature-Modulated Differential Scanning Calorimetry Analysis of High-Temperature Silicate Glasses: Differential scanning calorimetry (DSC) is one of the most versatile probes for silicate glasses, allowing determination of, e.g., transition temperatures (glass, crystallization, melting) and the temperature depend...	cond-mat_mtrl-sci
Construction of Multi-Dimensional Functions for Optimization of Additive-Manufacturing Process Parameters: The authors present a generic framework for parameter optimization of additive manufacturing (AM) processes, one tailored to a high-throughput experimental methodology (HTEM). Given the large number of parameter...	cond-mat_mtrl-sci
Large Exotic Spin Torques in Antiferromagnetic Iron Rhodium: Spin torque is a promising tool for driving magnetization dynamics for novel computing technologies. These torques can be easily produced by spin-orbit effects, but for most conventional spin source materials, a high degree of crystal symmetry limits the geom...	cond-mat_mtrl-sci
Oxygen Reduction Activity of Carbon Nitride Supported on Carbon Nanotubes: Fuel cells offer an alternative to burning fossil fuels, but use platinum as a catalyst which is expensive and scarce. Cheap, alternative catalysts could enable fuel cells to become serious contenders in the green energy sector. One promising ...	cond-mat_mtrl-sci
Fractional Skyrme lines in ferroelectric barium titanate: We predict a topological defect in ferroelectric barium titanate which we call a skyrme line. These are line-like objects characterized by skyrmionic topological charge. As well as configurations with integer charge, the charge density can split into well-locali...	cond-mat_mtrl-sci
Semi-supervised machine learning model for analysis of nanowire morphologies from transmission electron microscopy images: In the field of materials science, microscopy is the first and often only accessible method for structural characterization. There is a growing interest in the development of machine learning met...	cond-mat_mtrl-sci
Dynamic transverse magnetic susceptibility in the projector augmented-wave method. Application to Fe, Ni, and Co: We present a first principles implementation of the dynamic transverse magnetic susceptibility in the framework of linear response time-dependent density functional theory. The dynamic susceptibility allo...	cond-mat_mtrl-sci
Thermodynamic dislocation theory: Finite deformations: The present paper extends the thermodynamic dislocation theory initiated by Langer, Bouchbinder and Lookman [2010] to non-uniform finite plastic deformations. The equations of motion are derived from the variational equation involving the free energy density and th...	cond-mat_mtrl-sci
Prediction of Glass Elasticity from Free Energy Density of Topological Constraints: Despite the critical importance of the elastic properties of modern materials, there is not a singular model that can predict the modulus to an accuracy needed for industrial glass design. To address this problem, we propose an approa...	cond-mat_mtrl-sci
Expression and interactions of stereo-chemically active lone pairs and their relation to structural distortions and thermal conductivity: Stereo-chemically active lone pairs are typically described as an important non-bonding effect, and large interest has centered on understanding the derived effect of lone pair exp...	cond-mat_mtrl-sci
Quantum size effect on the dissociation of O2 molecules on ultrathin Pb(111) films: Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we furthe...	cond-mat_mtrl-sci
Ultrahigh ion diffusion in oxide crystal by engineering the interfacial transporter channels: The mass storage and removal in solid conductors always played vital role on the technological applications such as modern batteries, permeation membranes and neuronal computations, which were seriously lying on the ion diff...	cond-mat_mtrl-sci
Electronic and optical properties of metal-doped TiO$_2$ nanotubes: Spintronic and photocatalytic applications: Due to their characteristic geometry, TiO$_2$ nanotubes (TNTs), suitably doped by metal-substitution to enhance their photocatalytic properties, have a high potential for applications such as clean fuel pro...	cond-mat_mtrl-sci
Modes of Kink Motion on Dislocations in Semiconductors: Analysis is given of the changes of dislocation motion modes with stress and temperature variation. Different regimes of dislocation kink pair formation and spreading (motion in the random potential, in the field of random forces, the quasi-localization) are consi...	cond-mat_mtrl-sci
Carbon Decorated TiO2 Nanotube Membranes: A Renewable Nanofilter for Size- and Charge Selective Enrichment of Proteins: In this work, we design a TiO2 nanomembrane (TiNM) that can be used as a nanofilter platform for a selective enrichment of specific proteins. After use the photocatalytic properties of TiO2 allow to...	cond-mat_mtrl-sci
Large Anomalous Hall Effect at Room Temperature in a Fermi-Level-Tuned Kagome Antiferromagnet: The recent discoveries of surperisingly large anomalous Hall effect in chiral antiderromagnets have triggered extensive research efforts in various fields, ranging from topological condensed-matter physics to antiferromagne...	cond-mat_mtrl-sci
Probing the Electron States and Metal-Insulator Transition Mechanisms in Atomically Thin MoS2 Based on Vertical Heterostructures: The metal-insulator transition (MIT) is one of the remarkable electrical transport properties of atomically thin molybdenum disulphide (MoS2). Although the theory of electron-electron inte...	cond-mat_mtrl-sci
Dependence of magnetic domain patterns on plasma-induced differential oxidation of CoPd thin films: We demonstrate the evolution of the micro-patterned magnetic domains in CoPd thin films pretreated with e-beam lithography and O2 plasma. During the days-long oxidation, significantly different behaviors of the pattern...	cond-mat_mtrl-sci
Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association: Defect physics of europium (Eu) doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and nat...	cond-mat_mtrl-sci
Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer: We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpete...	cond-mat_mtrl-sci
Flexomagnetic effect in Mn-based antiperovskites: We report appearance of the net magnetization in Mn-based antiperovskite compounds as a result of the external strain gradient (flexomagnetic effect). In particular, we describe the mechanism of the magnetization induction in the Mn_{3}GaN at the atomic level in terms o...	cond-mat_mtrl-sci
Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver: We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy...	cond-mat_mtrl-sci
Significant elastic anisotropy in Ti$_{1-x}$Al$_x$N alloys: Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the Al-content weakens the aver...	cond-mat_mtrl-sci
Flatten the Li-ion Activation in Perfectly Lattice-matched MXene and 1T-MoS2 Heterostructures via Chemical Functionalization: MXene and its derivatives have attracted considerable attention for potential application in energy storage like batteries and supercapacitors owing to its ultrathin metallic structures. Howev...	cond-mat_mtrl-sci
Conductance through atomic point contacts between fcc(100) electrodes of gold: Electrical conductance through various nanocontacts between gold electrodes is studied by using the density functional theory, scalar-relativistic pseudopotentials, generalized gradient approximation for the exchange-correlation energy and...	cond-mat_mtrl-sci
Non-Linear Beam Splitter in Bose-Einstein Condensate Interferometers: A beam splitter is an important component of an atomic/optical Mach-Zehnder interferometer. Here we study a Bose Einstein Condensate beam splitter, realized with a double well potential of tunable height. We analyze how the sensitivity of a Mach Zehn...	cond-mat_mtrl-sci
High-temperature stability and grain boundary complexion formation in a nanocrystalline Cu-Zr alloy: Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950 {\deg}C. Annealing drove Zr segregation to the grain bound...	cond-mat_mtrl-sci
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery: Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery b...	cond-mat_mtrl-sci
Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model: One of the major difficulties in employing phase field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this ...	cond-mat_mtrl-sci
Growth-sequence-dependent interface magnetism of SrIrO$_3$ - La$_{0.7}$Sr$_{0.3}$MnO$_3$ bilayers: Bilayers of the oxide 3d ferromagnet La$_{0.7}$Sr$_{0.3}$MnO$_{3}$ (LSMO) and the 5d paramagnet SrIrO$_{3}$ (SIO) with large spin-orbit coupling (SOC) have been investigated regarding the impact of interfacial SOC on ma...	cond-mat_mtrl-sci
Synthesis and Characterization of Sodium Iron Antimonate Na2FeSbO5 One-Dimensional Antiferromagnetic Chain Compound with a Spin Glass Ground State: A new oxide, sodium iron antimonate, Na2FeSbO5, was synthesized and structurally characterized, and its static and dynamic magnetic properties were comprehensively stud...	cond-mat_mtrl-sci
Accelerated Design of Chalcogenide Glasses through Interpretable Machine Learning for Composition Property Relationships: Chalcogenide glasses possess several outstanding properties that enable several ground breaking applications, such as optical discs, infrared cameras, and thermal imaging systems. Despite the ubiq...	cond-mat_mtrl-sci
Metastability and anharmonicity enhance defect-assisted nonradiative recombination in low-symmetry semiconductors: Strong nonradiative recombination has been observed in quasi-one-dimensional antimony selenide, which runs counter to the simple intuition that claims high defect tolerance exists in semiconductors with ...	cond-mat_mtrl-sci
Spin Modulation in Semiconductor Lasers: We provide an analytic study of the dynamics of semiconductor lasers with injection (pump) of spin-polarized electrons, previously considered in the steady-state regime. Using complementary approaches of quasi-static and small signal analyses, we elucidate how the spin modulatio...	cond-mat_mtrl-sci
Size-dependence of non-empirically tuned DFT starting points for $G_0W_0$ applied to $π$-conjugated molecular chains: $G_0W_0$ calculations for predicting vertical ionization potentials (IPs) and electron affinities of molecules and clusters are known to show a significant dependence on the density functional theory ...	cond-mat_mtrl-sci
Carbon mono and dioxide hydrogenation over pure and metal oxide decorated graphene oxide substrates: insight from DFT: Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recentl...	cond-mat_mtrl-sci
Isotropic or anisotropic screening in black phosphorous: can doping tip the balance?: Black phosphorus (BP), a layered van der Waals (vdW) crystal, has unique in-plane band anisotropy and many resulting anisotropy properties such as the effective mass, electron mobility, optical absorption, thermal conductivity and p...	cond-mat_mtrl-sci
Effect of wear particles and roughness on nanoscale friction: Frictional contacts lead to the formation of a surface layer called the third body, consisting of wear particles and structures resulting from their agglomerates. Its behavior and properties at the nanoscale control the macroscopic tribological performance. ...	cond-mat_mtrl-sci
Revealing the ultra-fast domain wall motion in Manganese Gold through permalloy capping: Antiferromagnets offer much faster dynamics compared to their ferromagnetic counterparts but their order parameter is extremely difficult to detect and control. So far, controlling the N\'eel order parameter electrically is limit...	cond-mat_mtrl-sci
The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency: A novel picture of the quasiparticle (QP) gap in prototype semiconductors Si and Ge emerges from an analysis based on all-electron, self-consistent, GW calculations. The deep-core electrons are shown to play a key...	cond-mat_mtrl-sci
Theoretical determination of the Raman spectra of MgSiO3 perovskite and post-perovskite at high pressure: We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of MgSiO3 perovskite and post-pero...	cond-mat_mtrl-sci
Drastic Changes in Dielectric Function of Silver Under dc Voltage: Significant changes of the relative permittivity of a silver film have been detected using the surface plasmon resonance (SPR) method when a constant electric field is applied to a MDM (metal-dielectric-metal) nanostructure. The structure looks like a c...	cond-mat_mtrl-sci
First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydrate Pseudocapacitor: Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature...	cond-mat_mtrl-sci
Calculation of Gilbert damping and magnetic moment of inertia using torque-torque correlation model within ab initio Wannier framework: Magnetization dynamics in magnetic materials are well described by the modified semiclassical Landau-Lifshitz-Gilbert (LLG) equation, which includes the magnetic damping $\alpha$ and...	cond-mat_mtrl-sci
Lattice dynamics study in PbWO4 under high pressure: Room-temperature Raman scattering has been measured in lead tungstate up to 17 GPa. We report the pressure dependence of all the Raman modes of the tetragonal scheelite phase (PbWO4-I, space group I41/a), which is stable at ambient conditions. Upon compression the Ra...	cond-mat_mtrl-sci
Anisotropy effects on the magnetic excitations of a ferromagnetic monolayer below and above the Curie temperature: The field-driven reorientation transition of an anisotropic ferromagnetic monolayer is studied within the context of a finite-temperature Green's function theory. The equilibrium state and the field depe...	cond-mat_mtrl-sci
Adsorption and Vibrational Spectroscopy of CO on the Surface of MgO from Periodic Local Coupled-Cluster Theory: The adsorption of CO on the surface of MgO has long been a model problem in surface chemistry. Here, we report periodic Gaussian-based calculations for this problem using second-order perturbation theory (M...	cond-mat_mtrl-sci
First-principles approach to dielectric response of graded spherical particles: We have studied the effective response of composites of spherical particles each having a dielectric profile which varies along the radius of the particles. We developed a first-principles approach to compute the dipole moment of the indi...	cond-mat_mtrl-sci
Large-Area Two-Dimensional Layered MoTe$_2$ by Physical Vapor Deposition and Solid-Phase Crystallization in a Tellurium-Free Atmosphere: Molybdenum ditelluride (MoTe$_2$) has attracted considerable interest for nanoelectronic, optoelectronic, spintronic, and valleytronic applications because of its modest band gap, h...	cond-mat_mtrl-sci
Electronic Structures of N-doped Graphene with Native Point Defects: Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and Stone-Wales defect. ...	cond-mat_mtrl-sci
Multi-Fields Modulation of Physical Properties of Oxide Thin Films: Oxide thin films exhibit versatile physical properties such as magnetism, ferroelectricity, piezoelectricity, metal-insulator transition (MIT), multiferroicity, colossal magnetoresistivity, switchable resistivity, etc. More importantly, the exhibited m...	cond-mat_mtrl-sci
Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT: We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO$_2$, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained \emph{ab initio}, b...	cond-mat_mtrl-sci
Tunable 2D Electron- and 2D Hole States Observed at Fe/SrTiO$_3$ Interfaces: Oxide electronics provide the key concepts and materials for enhancing silicon-based semiconductor technologies with novel functionalities. However, a basic but key property of semiconductor devices still needs to be unveiled in its oxidic c...	cond-mat_mtrl-sci
Cubic-scaling algorithm and self-consistent field for the random-phase approximation with second-order screened exchange: The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field...	cond-mat_mtrl-sci
Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS$_3$: Recently, two-dimensional ferromagnetic semiconductors have been an important class of materials for many potential applications in spintronic devices. Based on density functional theory, we systematically explore the magnetic and electronic properties o...	cond-mat_mtrl-sci
A new method for measuring excess carrier lifetime in bulk silicon: Photoexcited muon spin spectroscopy: We have measured the optically injected excess carrier lifetime in silicon using photoexcited muon spin spectroscopy. Positive muons implanted deep in a wafer can interact with the excess carriers and directly pro...	cond-mat_mtrl-sci
Temperature-dependent stability of polytypes and stacking faults in SiC: reconciling theory and experiments: The relative stability of SiC polytypes, changing with temperature, has been considered a paradox for about thirty years, due to discrepancies between theory and experiments. Based on ab-initio calculations in...	cond-mat_mtrl-sci
Critical Ruptures: The fracture of materials is a catastrophic phenomenon of considerable technological and scientific importance. Here, we analysed experiments designed for industrial applications in order to test the concept that, in heterogeneous materials such as fiber composites, rocks, concrete under compression ...	cond-mat_mtrl-sci
Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery: Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery b...	cond-mat_mtrl-sci
Novel supercell compounds of layered Bi-Rh-O with $p$-type metallic conduction materialized as a thin film form: Layered oxides have been intensively studied due to their high degree of freedom in designing various electromagnetic properties and functionalities. While Bi-based layered supercell (LSC) compounds [Bi$_n...	cond-mat_mtrl-sci
First-principles study of excitonic effects in Raman intensities: The ab initio prediction of Raman intensities for bulk solids usually relies on the hypothesis that the frequency of the incident laser light is much smaller than the band gap. However, when the photon frequency is a sizeable fraction of the energy gap, ...	cond-mat_mtrl-sci
Exciton-Exciton transitions involving strongly bound excitons: an ab initio approach: In pump-probe spectroscopy, two laser pulses are employed to garner dynamical information from the sample of interest. The pump initiates the optical process by exciting a portion of the sample from the electronic ground state to an...	cond-mat_mtrl-sci
First principles investigations in the carbon silicon system of novel tetragonal C8 (diamond) and Si8 allotropes and binary Si4C4 phase: Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical...	cond-mat_mtrl-sci
Persistent Current in Two Coupled Rings: We report the solution of the persistent current in two coupled rings in the presence of external magnetic fluxes. We showed that the magnetic fluxes modify the global phase of the electronic wave function for multiple connected geometry formed by the coupled rings. We obtained ...	cond-mat_mtrl-sci
sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED): The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection hig...	cond-mat_mtrl-sci
Optimal Paths for Spatially Extended Metastable Systems Driven by Noise: The least action principle is exploited as a simulation tool to find the optimal dynamic path for spatially extended systems driven by a small noise. Applications are presented for thermally activated switching of a spatially-extended bistable sys...	cond-mat_mtrl-sci
WannSymm: A symmetry analysis code for Wannier orbitals: We derived explicit expressions of symmetry operators on Wannier basis, and implemented these operators in WannSymm software. Based on this implementation, WannSymm can i) symmetrize the real-space Hamiltonian output from Wannier90 code, ii) generate symmetry ope...	cond-mat_mtrl-sci
Icosahedral quasicrystal enhanced nucleation in commercially pure Ni processed by selective laser melting: This work provides unambiguous evidence for the occurrence of icosahedral quasicrystal (iQC) enhanced nucleation during selective laser melting of gas atomized commercially-pure Ni powders. This solidification m...	cond-mat_mtrl-sci
Time Constants of Spin-Dependent Recombination Processes: We present experiments to systematically study the time constants of spin-dependent recombination processes in semiconductors using pulsed electrically detected magnetic resonance (EDMR). The combination of time-programmed optical excitation and pulsed spin mani...	cond-mat_mtrl-sci
Incorporation of Mn in Al$_{x}$Ga$_{1-x}$N probed by x-ray absorption and emission spectroscopy, high-resolution microscopy, x-ray diffraction and first-principles calculations: Synchrotron radiation x-ray absorption and emission spectroscopy techniques, complemented by high-resolution transmission electron microsc...	cond-mat_mtrl-sci
Depolarizing-Field Effect in Strained Nanoscale Ferroelectric Capacitors and Tunnel Junctions: The influence of depolarizing field on the magnitude and stability of a uniform polarization in ferroelectric capacitors and tunnel junctions is studied using a nonlinear thermodynamic theory. It is predicted that, in heter...	cond-mat_mtrl-sci

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