Latest in cond-mat.mtrl-sci

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A deep learning approach to identify local structures in atomic-resolution transmission electron microscopy imagesFeb 08 2018Recording atomic-resolution transmission electron microscopy (TEM) images is becoming increasingly routine. A new bottleneck is then analyzing this information, which often involves time-consuming manual structural identification. We have developed a ... More
A simple descriptor for energetics at fcc-bcc metal interfacesFeb 08 2018We develop a new and user-friendly method for calculating interface energies from first-principles. Our approach avoids problems that derive from the numerical differences between bulk and slab calculations, such as the number of k-points along the direction ... More
Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferabilityFeb 08 2018We incorporate in the Kohn-Sham self consistent equation a trained neural-network projection from the charge density distribution to the Hartree-exchange-correlation potential $n \rightarrow V_{\rm Hxc}$ for possible numerical approach to the exact Kohn-Sham ... More
Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics studyFeb 08 2018We study the mutual coupling of spin fluctuations and lattice vibrations in paramagnetic CrN by combining atomistic spin dynamics and ab initio molecular dynamics. The two degrees of freedom are dynamically coupled leading to non-adiabatic effects. Those ... More
Weak doping dependence of the antiferromagnetic coupling between nearest-neighbor Mn$^{2+}$ spins in (Ba$_{1-x}$K$_x$)(Zn$_{1-y}$Mn$_y$)$_2$As$_2$Feb 08 2018Dilute magnetic semiconductors (DMS) are nonmagnetic semiconductors doped with magnetic transition metals. The recently discovered DMS material (Ba$_{1-x}$K$_{x}$)(Zn$_{1-y}$Mn$_{y}$)$_{2}$As$_{2}$ offers a unique and versatile control of the Curie temperature, ... More
Properties of Superconducting Nb and NbTi Coatings-films Deposited by New Ionic-Plasma Clusters methodFeb 08 2018Originally developed technique based on generation of plasma-cluster flux emitted from cathode spots at surface of an integrally cold cathode has been applied for deposition of niobium superconductive (thick) film materials. Possibility for depositing ... More
Temperature-induced inversion of the spin-photogalvanic effect in WTe$_2$ and MoTe$_2$Feb 08 2018We investigate the generation and temperature-induced evolution of optically-driven spin photocurrents in WTe$_2$ and MoTe$_2$. By correlating the scattering-plane dependence of the spin photocurrents with the symmetry analysis, we find that a sizeable ... More
First-principles study of the thermoelectric properties of quaternary tetradymite BiSbSeTe2Feb 08 2018The electronic and phonon transport properties of quaternary tetradymite BiSbSeTe2 are investigated using first-principles approach and Boltzmann transport theory. Unlike the binary counterpart Bi2Te3, we obtain a pair of Rashba splitting bands induced ... More
Characterization, optical properties and electron(exciton)-phonon interaction in bulk In2Se3 crystals and InSe nanocrystals in In2nSe3 confinementFeb 08 2018Complex electron-microscopic, energy-dispersed and wide-temperature optical absorption and photoluminescence (PL) investigations are carried out into Bridgeman-grown layered In2Se3 crystals. It is shown that In2Se3 crystals as a whole have a homogeneous ... More
Optoelectronics and defect levels in hydroxyapatite by first-principlesFeb 08 2018Hydroxyapatite (HAp) is an important component of mammal bones and teeth, being widely used in prosthetic implants. Despite the importance of HAp in medicine, several promising applications involving this material e.g. in photo-catalysis), depend on how ... More
Hyperelastic constitutive modeling with exponential decay and application to a viscoelastic adhesiveFeb 08 2018Hyperelastic materials models are well established to describe the non-linear stress-strain relations of elastomers. In this paper, a polyurethane adhesive is considered as an exemplary material and subjected to tensile, compressive and shear tests. Conventional ... More
Evolution of defect signatures at ferroelectric domain walls in Mg-doped LiNbO3Feb 08 2018The domain structure of uniaxial ferroelectric lithium niobate single crystals is investigated using Raman spectroscopy mapping. The influence of doping with magnesium and poling at room temperature is studied by analysing frequency shifts at domain walls ... More
Electronic and optical properties of La-doped Sr$_3$Ir$_2$O$_7$ epitaxial thin-filmsFeb 08 2018We have investigated structural, transport, and optical properties of tensile strained (Sr$_{1-x}$La$_x$)$_3$Ir$_2$O$_7$ (x = 0, 0.025, 0.05) epitaxial thin-films. While High-T$_c$ superconductivity is predicted theoretically in the system, we have observed ... More
Thermoelectric properties of polycrystalline palladium sulfideFeb 08 2018A suite measurements of the electrical, thermal, and vibrational properties are conducted on palladium sulfide (PdS) in order to investigate its thermoelectric performance. The tetragonal structure with the space group $P$42/$m$ for PdS is determined ... More
Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal DichalcogenidesFeb 07 2018Monolayer transition metal dichalcogenides (TMDCs) are direct gap semiconductors with unique potential for ultrathin light emitters. Yet, their photoluminescence (PL) is not completely understood. We compute the radiative recombination rate in monolayer ... More
Higher-Order Topology in BismuthFeb 07 2018The mathematical field of topology has become a framework to describe the low-energy electronic structure of crystalline solids. A typical feature of a bulk insulating three-dimensional topological crystal are conducting two-dimensional surface states. ... More
Mechanical Stresses Estimation in Silicon and Glass Bonded at Elevated TemperatureFeb 07 2018During electrostatic bonding, also known as anodic bonding, silicon is bonded to glass by applying an external voltage and simultaneous heating to temperatures of 200...450 $\deg$C. While cooling to working temperature after bonding happened pieces are ... More
In aqua electrochemistry probed by XPEEM: experimental setup, examples, and challengesFeb 07 2018Recent developments in environmental and liquid cells equipped with electron transparent graphene windows have enabled traditional surface science spectromicroscopy tools, such as X-ray photoelectron spectroscopy (XPS), photoemission electron microscopy ... More
Low-Frequency Noise and Sliding of the Charge Density Waves in Two-Dimensional MaterialsFeb 07 2018There has been a recent renewal of interest in charge-density-wave (CDW) phenomena, primarily driven by the emergence of two-dimensional (2D) layered CDW materials, such as 1T-TaS2, characterized by very high transition temperatures to CDW phases. In ... More
Polariton Hall Effect in Transition-Metal DichalcogenidesFeb 07 2018We analyze the properties of strongly coupled excitons and photons in systems made of semiconducting two-dimensional transition-metal dichalcogenides embedded in optical cavities. Through a detailed microscopic analysis of the coupling we unveil novel, ... More
Control of surface potential at polar domain walls in a nonpolar oxideFeb 07 2018Ferroic domain walls could play an important role in microelectronics, given their nanometric size and often distinct functional properties. Until now, devices and device concepts were mostly based on mobile domain walls in ferromagnetic and ferroelectric ... More
Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX ImplementationFeb 07 2018In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic fluctuational exchange ... More
Structure, magnetic and transport properties of epitaxial thin films of equiatomic CoFeMnGe quaternary Heusler alloyFeb 07 2018Future spintronics requires the realization of thin film of half-metallic ferromagnets having high Curie temperature and 100\% spin polarization at the Fermi level for potential spintronics applications. In this paper, we report the epitaxial thin films ... More
Depth dependant element analysis of PbMg$_{1/3}$Nb$_{2/3}$O$_{3}$ using muonic X-raysFeb 07 2018The relaxor PbMg$_{1/3}$Nb$_{2/3}$O$_{3}$ (PMN) has received attention due to its potential applications as a piezoelectric when doped with PbTiO$_{3}$ (PT). Previous results have found that there are two phases existing in the system, one linked to the ... More
Depth dependant element analysis of PbMg$_{1/3}$Nb$_{2/3}$O$_{3}$ using muonic X-raysFeb 07 2018Feb 08 2018The relaxor PbMg$_{1/3}$Nb$_{2/3}$O$_{3}$ (PMN) has received attention due to its potential applications as a piezoelectric when doped with PbTiO$_{3}$ (PT). Previous results have found that there are two phases existing in the system, one linked to the ... More
Organic crystalline polymers: structural properties and way to synthesis under high pressureFeb 07 2018We consider different structures, which can be obtained by polymerization of aromatic organic molecules under high pressures. These 2D and 3D covalently bonded organic polymers and their functionalization can pave the way to production of energy storage ... More
Stability and Carrier Transport Properties of Phosphorene Based Polymorphic NanoribbonsFeb 07 2018A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective mass approximation ... More
Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studiesFeb 07 2018Two different types of boron-doped graphene/copper interfaces synthesized using two different flow rates of Ar through the bubbler containing the boron source were studied. X-ray photoelectron spectra (XPS) and optically stimulated electron emission (OSEE) ... More
Catalysis by metallic nanoparticles in solution: Thermosensitive microgels as nanoreactorsFeb 07 2018Metallic nanoparticles have been used as catalysts for various reactions, and the huge literature on the subject is hard to overlook. In many applications, the nanoparticles must be affixed to a colloidal carrier for easy handling during catalysis. These ... More
Surface reconstruction, premelting, and collapse of open-cell nanoporous Cu via thermal annealingFeb 07 2018We systematic investigate the collapse of a set of open-cell nanoporous Cu (np-Cu) with the same porosity and shapes, but different specific surface area, during thermal annealing, via performing large-scale molecular dynamics simulations. Surface premelting ... More
Twelve Inequivalent Dirac Cones in Two-Dimensional ZrB2Feb 07 2018Theoretical evidence of the existence of 12 inequivalent Dirac cones at the vicinity of the Fermi energy in monolayered ZrB$_2$ is presented. Two-dimensional ZrB$_2$ is a mechanically stable d- and p-orbital compound exhibiting a unique electronic structure ... More
Epitaxial Growth of Single-Orientation High-Quality MoS$_2$ MonolayersFeb 06 2018We present a study on the growth and characterization of high-quality single-layer MoS$_2$ with a single orientation, i.e. without the presence of mirror domains. This single orientation of the MoS$_2$ layer is established by means of x-ray photoelectron ... More
Via Method for Lithography Free Contact and Preservation of 2D MaterialsFeb 06 2018Atomically thin 2D materials span the common components of electronic circuits as metals, semi-conductors, and insulators, and can manifest correlated phases such as superconductivity, charge density waves, and magnetism. An ongoing challenge in the field ... More
New magnetic phase of the chiral skyrmion material Cu2OSeO3Feb 06 2018The lack of inversion symmetry in the crystal lattice of magnetic materials gives rise to complex non-collinear spin orders through interactions of relativistic nature, resulting in interesting physical phenomena, such as emergent electromagnetism. Studies ... More
Geometrodynamics of electrons in a crystal under position and time dependent deformationFeb 06 2018Semiclassical dynamics of Bloch electrons in a crystal under slowly varying deformation is developed in the geometric language of a lattice bundle. Berry curvatures and gradients of energy are introduced in terms of lattice covariant derivatives, with ... More
Co/Ni multilayers for spintronics: high spin-polarization and tunable magnetic anisotropyFeb 06 2018In this paper we analyze in details the electronic properties of (Co/Ni) multilayers, a model system for spintronics devices. We use magneto-optical Kerr (MOKE), spin-polarized photoemission spectroscopy (SRPES), x-ray magnetic circular dichroism (XMCD) ... More
Synthesis of nanocrystalline d-MoN by thermal annealing of amorphous thins films grown on (100) Si by reactive DC sputtering at room temperatureFeb 06 2018We report on the synthesis and characterization of nanocrystalline d-MoN by recrystallization of amorphous thin films grown on (100) Si by DC sputtering at room temperature. Films with chemical composition MoN were grown by reactive sputtering using a ... More
Exploring the energy landscape of resistive switching in antiferromagnetic Sr(3)Ir(2)O(7)Feb 06 2018We study the resistive switching triggered by an applied electrical bias in antiferromagnetic Mott insulator Sr(3)Ir(2)O(7). The switching was previously associated with an electric-field driven structural transition. Here we use time-resolved measurements ... More
Graphene-Based Broadband High-Frequency Ultrasound DetectorFeb 06 2018Ultrasound detection is one of the most important nondestructive subsurface characterization tools of materials, whose goal is to laterally resolve the subsurface structure with nanometer or even atomic resolution. In recent years, graphene resonators ... More
Odd and even modes of neutron spin resonance in the bilayer iron-based superconductor CaKFe$_4$As$_4$Feb 06 2018We report an inelastic neutron scattering study on the neutron spin resonance in the bilayer iron-based superconductor CaKFe$_4$As$_4$. We discover strongly $L-$dependent triple spin resonance modes below $T_c=35$ K. The modes can be classified into odd ... More
Accurate optical properties from first principles: a Quasiparticle Self consistent GW plus Bethe-Salpeter Equation approachFeb 06 2018We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the Bethe-Salpeter ... More
Thermal conductivity of thin insulating films determined by tunnel magneto-Seebeck effect measurements and finite-element modelingFeb 06 2018Feb 07 2018In general, it is difficult to access the thermal conductivity of thin insulating films experimentally just by electrical means. Here, we present a new approach utilizing the tunnel magneto-Seebeck effect (TMS) in combination with finite-element modeling ... More
Interlocking mechanism between molecular gears attached to surfacesFeb 06 2018While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecular gear (cogwheel), which is an indispensable and fundamental component ... More
Giant electrocaloric response in the prototypical Pb(Mg,Nb)O$_{3}$ relaxor ferroelectric from atomistic simulationsFeb 06 2018An atomistic effective Hamiltonian is used to investigate electrocaloric (EC) effects of Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) relaxor ferroelectrics in its ergodic regime, and subject to electric fields applied along the pseudocubic [111] direction. ... More
Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentaceneFeb 05 2018Pulay terms arise in the Hellman-Feynman forces in electronic structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population, defined in ... More
Electrical-current-induced magnetic hysteresis in self-assembled vertically aligned La_{2/3}Sr_{1/3}MnO_3:ZnO-nanopillar compositesFeb 05 2018Magnetoresistive random-access memory (MRAM) is poised to become a next-generation information storage device. Yet, many materials challenges remain unsolved before it can become a widely used memory storage solution. Among them, an urgent need is to ... More
Discrete superconducting phases in FeSe-derived superconductorsFeb 05 2018A general feature of unconventional superconductors is the existence of a superconducting dome in the phase diagram as a function of carrier concentration. For the simplest iron-based superconductor FeSe (with transition temperature Tc ~ 8 K), its Tc ... More
Losses in plasmonics: from mitigating energy dissipation to embracing loss-enabled functionalitiesFeb 05 2018Unlike conventional optics, plasmonics enables unrivalled concentration of optical energy well beyond the diffraction limit of light. However, a significant part of this energy is dissipated as heat. Plasmonic losses present a major hurdle in the development ... More
Two-dimensional Type-II Dirac Fermions in Layered OxidesFeb 05 2018Relativistic massless Dirac fermions can be probed with high-energy physics experiments, but appear also as low-energy quasi-particle excitations in electronic band structures. In condensed matter systems, their massless nature can be protected by crystal ... More
Semimetal behavior of bilayer staneneFeb 05 2018Stanene is a two-dimensional (2D) buckled honeycomb structure which has been studied recently owing to its promising electronic properties for potential electronic and spintronic applications in nanodevices. In this article, we present a first-principles ... More
Observation of Topologically Protected States at Crystalline Phase Boundaries in Single-layer WSe2Feb 05 2018Transition metal dichalcogenide (TMD) materials are unique in the wide variety of structural and electronic phases they exhibit in the two-dimensional (2D) single-layer limit. Here we show how such polymorphic flexibility can be used to achieve topological ... More
Semilocal Pauli kinetic functional: Towards efficient orbital-free density functional theory calculations of solidsFeb 05 2018We introduce a simple non-empirical semilocal approximation for the Pauli kinetic energy functional. When applied in orbital-free density functional theory (OF-DFT) calculations of solids, this gives accurate equilibrium volumes, bulk moduli, and total ... More
A Parameter Free Double Shear Theory for Lath MartensiteFeb 04 2018A double shear theory is introduced that predicts the commonly observed {5 5 7} habit planes in low-carbon steels. The novelty of this theory is that no parameter fitting is necessary. Instead, the shearing systems are chosen in analogy to the original ... More
Characterization of spin coated Zn doped cupric oxide thin filmsFeb 04 2018Thin films of Zn2+ doped cupric oxide (CuO) were synthesized using spin coating technique starting from a solution with Cu and Zn. The speed of spin coating and time duration were varied to fabricate a film with required uniform thickness. Samples were ... More
Hybrid 2D Black Phosphorus/Polymer Materials: New Platforms for Device FabricationFeb 04 2018Hybrid materials, containing a 2D filler embedded in a polymeric matrix, are an interesting platform for several applications, because of the variety of properties that the filler can impart to the polymer matrix when dispersed at the nanoscale. Moreover, ... More
Structural, elastic, optoelectronic and transport properties of Sr3SnO under pressureFeb 03 2018We have presented the structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure by using first principles method. The application of hydrostatic pressure causes charge transfer from Sr(5s) orbital to Sn(5p) and O(2p) orbitals. ... More
Temperature-dependent magnetic properties of a magnetoactive elastomer: immobilization of the soft-magnetic fillerFeb 03 2018Magnetic properties of a magnetoactive elastomer (MAE) filled with {\mu}m-sized soft-magnetic iron particles have been experimentally studied in the temperature range between 150 K and 310 K. By changing the temperature, the elastic modulus of the elastomer ... More
First-principles theory of magnetic multipoles in condensed matter systemsFeb 03 2018The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to systematically classify ... More
Hybrid Nodal Loop Metal: Unconventional Magnetoresponse and Material RealizationFeb 03 2018A nodal loop is formed by band crossing along a one-dimensional closed manifold, with each point on the loop a linear nodal point in the transverse dimensions and can be classified as type-I or type-II depending on the band dispersion. Here, we propose ... More
Gate tunable WSe2/SnSe2 backward diode with ultrahigh reverse rectification ratioFeb 02 2018Backward diodes conduct more efficiently in the reverse bias than in the forward bias, providing superior high frequency response, temperature stability, radiation hardness, and 1/f noise performance than a conventional diode conducting in the forward ... More
Energetics of oxygen-octahedra rotations in perovskite oxides from first principlesFeb 02 2018We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g., conductive, ... More
Hot carrier dynamics in plasmonic transition metal nitridesFeb 02 2018Extraction of non-equilibrium hot carriers generated by plasmon decay in metallic nanostructures is an increasingly exciting prospect for utilizing plasmonic losses, but the search for optimum plasmonic materials with long-lived carriers is ongoing. Transition ... More
Unusually low thermal conductivity of atomically thin 2D telluriumFeb 02 2018Tellurium is a high-performance thermoelectric material due to its superior electronic transport and low lattice thermal conductivity ($\kappa_L$). Here, we report the ultralow $\kappa_L$ in the monolayer tellurium, i.e., tellurene, which has been successfully ... More
Magneto-transport properties of proposed triply degenerate topological semimetal Pd$_{3}$Bi$_{2}$S$_{2}$Feb 02 2018We report transport properties of single-crystalline Pd$_{3}$Bi$_{2}$S$_{2}$, which has been predicted to host an unconventional electronic phase of matter beyond three-dimensional Dirac and Weyl semimetals. Similar to several topological systems, the ... More
Tuning the magnetodynamic properties of all-perpendicular spin valves using He+ irradiationFeb 02 2018Using He+ ion irradiation, we demonstrate how the magnetodynamic properties of both ferromagnetic layers in all-perpendicular [Co/Pd]/Cu/[Co/Ni] spin valves can be tuned by varying the He+ ion fluence. As the perpendicular magnetic anisotropy of both ... More
Bulk-boundary quantum oscillations in inhomogeneous Weyl semimetalsFeb 01 2018Weyl fermions in an external magnetic field exhibit the chiral anomaly, a non-conservation of chiral fermions. In a Weyl semimetal, a spatially inhomogeneous Weyl node separation causes similar effect by creating an intrinsic pseudo-magnetic field with ... More
Bistable topological insulator with exciton-polaritonsFeb 01 2018Functionality of many nonlinear and quantum optical devices relies on the effect of optical bistability. Using the microcavity exciton-polaritons in a honeycomb arrangement of microcavity pillars, we report the resonance response and bistability of the ... More
Metastable rocksalt ZnO is $p$-type dopableFeb 01 2018Despite decades of efforts, achieving $p$-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how $p$-type ZnO can be realized in the metastable, high-pressure rocksalt phase (also ... More
Direct observation of electron thermalization and electron-phonon coupling in photoexcited bismuthFeb 01 2018We investigate the ultrafast response of the bismuth (111) surface by means of time resolved photoemission spectroscopy. The direct visualization of the electronic structure allows us to gain insights on electron-electron and electron-phonon interaction. ... More
Investigation of La and Al substitution on the spontaneous polarization and lattice dynamics of the Pb(1-x)LaxTi(1-x)AlxO3 ceramicsFeb 01 2018The phase purity and crystal structure of PLTA samples (synthesized via sol-gel process) were confirmed using synchrotron x-ray powder diffraction (wavelength, lmbda= 0.44573 A. Rietveld analyses of powder x-ray diffraction data confirmed the tetragonal ... More
Negative thermal expansion and magnetoelastic coupling in the breathing pyrochlore lattice material LiGaCr4S8Feb 01 2018The physical properties of the spinel LiGaCr4S8 have been studied with neutron diffraction, X-ray diffraction, magnetic susceptibility and heat capacity measurements. The neutron diffraction and synchrotron X-ray diffraction data reveal negative thermal ... More
Wavelength-dependent reflectivity changes on gold at elevated electronic temperaturesJan 31 2018Upon the excitation by an ultrashort laser pulse the conditions in a material can drastically change, altering its optical properties and therefore the relative amount of absorbed energy, a quan- tity relevant for determining the damage threshold and ... More
Cubic anisotropy in high homogeneity thin (Ga,Mn)As layersJan 31 2018Historically, comprehensive studies of dilute ferromagnetic semiconductors, e.g., $p$-type (Cd,Mn)Te and (Ga,Mn)As, paved the way for a quantitative theoretical description of effects associated with spin-orbit interactions in solids, such as crystalline ... More
Oxygen holes and hybridization in the bismuthatesJan 31 2018Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We use the density ... More
The Physical Properties of ThCr2Si2-type Nickel-based Superconductors BaNi2T2 (T = P, As): An ab-initio studyJan 31 2018Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors BaNi2P2 (Tc ... More
Spectral dynamics of topological shift-current in ferroelectric semiconductor SbSIJan 31 2018Photoexcitation in solids brings about transitions of electrons/holes between different electronic bands. If the solid lacks an inversion symmetry, these electronic transitions support spontaneous photocurrent due to the topological character of the constituting ... More
Chain length effects of $p$-oligophenyls with comparison of benzene by Raman scatteringJan 31 2018Raman scattering measurements are performed on benzene and a number of $p$-oligophenyls including biphenyl, $p$-terphenyl, $p$-quaterphenyl, $p$-quinquephenyl, and $p$-sexiphenyl at ambient conditions. The vibrational modes of the intra- and intermolecular ... More
Kinetics of structural changes on GaSb(001) singular and vicinal surfaces during the UHV annealingJan 31 2018The dynamics of processes of antimony desorption was investigated on the singular and vicinal GaSb(001) surface by RHEED method. The role of the terraces edges was determined during antimony evaporation in Langmuir desorption mode. It is shown that the ... More
Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamicsJan 30 2018A parallel implementation of coupled spin-lattice dynamics in the LAMMPS molecular dynamics package is presented. The equations of motion for both spin only and coupled spin-lattice dynamics are first reviewed, including a detailed account of how magneto-mechanical ... More
Crystalline structure and XMCD studies of Co40Fe40B20 grown on Bi2Te3, BiTeI and Bi2Se3Jan 30 2018Epitaxial films of Co40Fe40B20 (further - CoFeB) were grown on Bi2Te3(001) and Bi2Se3(001) substrates by laser molecular beam epitaxy (LMBE) technique at 200-400C. Bcc-type crystalline structure of CoFeB with (111) plane parallel to (001) plane of Bi2Te3 ... More
Microstructural and texture evolution of Copper-(Chromium, Molybdenum, Tungsten) composites deformed by high-pressure-torsionJan 30 2018Cu-refractory composites containing Cr, Mo or W were subjected to severe plastic deformation using room temperature high-pressure torsion (HPT). A lamellar microstructure developed in each of the composites at equivalent strains of ~75. The refractory ... More
Linear Elasticity and Homogenization in the absence of very strong ellipticityJan 30 2018Homogenization in linear elliptic problems usually assumes coercivity of the accompanying Dirichlet form. In linear elasticity, coercivity is not ensured through mere (strong) ellipticity so that the usual estimates that render homogenization meaningful ... More
Kinetics of (2x4) -> (3x1(6)) structural changes on GaAs(001) surfaces during the UHV annealingJan 30 2018The peculiarities of superstructural transition (2x4) -> (3x1(6)) on the GaAs(001) surface were studied by the RHEED method in the conditions initiated by a sharp change of the arsenic flux. The specular beam intensities RHEED picture dependences on time ... More
Critical behavior of two-dimensional intrinsically ferromagnetic semiconductor CrI3Jan 30 2018CrI3, which belongs to a rare category of two-dimensional (2D) ferromagnetic semiconductors, is of great interest for spintronic device applications. Unlike CrCl3 whose magnetism presents a 2D-Heisenberg behavior, CrI3 exhibits a larger van der Waals ... More
Magnetoelectric and Raman spectroscopic studies of single-crystalline MnCr2O4Jan 30 2018MnCr2O4 that exhibits spin frustration and complex spiral spin order is of great interest from both fundamental as well as application-oriented perspectives. Unlike CoCr2O4 whose ground state presents the coexistence of commensurate spiral spin order ... More
Quasiperiodic granular chains and Hofstadter butterfliesJan 30 2018We study quasiperiodicity-induced localization of waves in strongly precompressed granular chains. We propose three different setups, inspired by the Aubry--Andr\'e (AA) model, of quasiperiodic chains; and we use these models to compare the effects of ... More
Density-Wavefunction Mapping in Degenerate Current-Density-Functional TheoryJan 29 2018We show that the particle density, $\rho(\mathbf{r})$, and the paramagnetic current density, $\mathbf{j}^{p}(\mathbf{r})$, are not sufficient to determine the set of degenerate ground-state wave functions. This is a general feature of degenerate systems ... More
Orbital-enriched Flat-top Partition of Unity Method for the Schrödinger EigenproblemJan 29 2018Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required to obtain accurate ... More
Band alignments of electronic energy structure in epitaxially grown \b{eta}-Ga2O3 layersJan 29 2018Gallium oxide epitaxial layers grown on native substrates and basal plane sapphire were characherized by X-ray phtotelectron and optical reflectance spectroscopies. The XPS electronic structure mapping was coupled to Density functional theory calculations. ... More
Strain-engineered inverse charge-funnelling in layered semiconductorsJan 29 2018The control of charges in a circuit due to an external electric field is ubiquitous to the exchange, storage and manipulation of information in a wide range of applications, from electronic circuits to synapses in neural cells. Conversely, the ability ... More
Memristor properties of high temperature superconductorsJan 29 2018The review of studies on memristive properties or effect of resistive switchings in four classes of high temperature superconductors is presented in order to reveal functional properties of HTSCs which become apparent in the effects under discussion, ... More
Magnetism of a Co monolayer on Pt(111) capped by overlayers of $5d$ elements: a spin-model studyJan 29 2018Using first-principles calculations, we study the magnetic properties of a Co monolayer on a Pt(111) surface with a capping monolayer of selected $5d$ elements (Re, Os, Ir, Pt and Au). First we determine the tensorial exchange interactions and magnetic ... More
Anapole mode excitation in novel perforated all-dielectric metamaterialsJan 29 2018In this paper, we concern on nonradiating properties of novel silicon metamaterials due to multipolar interaction. Destructive interference of electric dipole moment and the next term of multipolar decomposition - toroidal dipole moment, leads to nonradiating ... More
Revealing the intrinsic anisotropy of superconducting Sr$_x$Bi$_2$Se$_3$Jan 28 2018We reveal that unusual 2-fold in-plane symmetry of superconductivity, recently explored in Sr- doped topological insulator Bi$_2$Se$_3$, and associated with nematic topological superconductivity, is accompanied by co-aligned features in magnetoresistance ... More
Collisional Charging of Individual Sub-Millimeter Particles: Using Ultrasonic Levitation to Initiate and Track Charge TransferJan 28 2018Electrostatic charging of insulating fine particles can be responsible for numerous phenomena ranging from lightning in volcanic plumes to dust explosions. However, even basic aspects of how fine particles become charged are still unclear. Studying particle ... More
Temperature-Dependence of the Solid-Electrolyte Interphase Overpotential: Part I. Two Parallel Mechanisms, One Phase TransitionJan 28 2018It has been shown recently that the overpotential originating from ionic conduction of alkali-ions through the inner dense solid-electrolyte interphase (SEI) is strongly non-linear. An empirical equation was proposed to merge the measured resistances ... More
Hidden Symmetry of Flexoelectric CouplingJan 27 2018Considering the importance of the flexoelectric coupling for the physical understanding of the gradient-driven couplings in mesoscale and nanoscale solids, one has to determine its full symmetry and numerical values. The totality of available experimental ... More
Ubiquitous Ideal Spin-Orbit Coupling in a Screw Dislocation in SemiconductorsJan 27 2018We theoretically demonstrate that screw dislocation (SD), a 1D topological defect widely present in semiconductors, exhibits ubiquitously a new form of spin-orbit coupling (SOC) effect. Differing from the widely known conventional 2D Rashba-Dresselhaus ... More
A rhombohedral ferroelectric phase in epitaxially-strained Hf0.5Zr0.5O2 thin filmsJan 26 2018After decades of searching for robust nanoscale ferroelectricity that could enable integration into the next generation memory and logic devices, hafnia-based thin films have appeared as the ultimate candidate because their ferroelectric (FE) polarization ... More
Stoichiometric and off-stoichiometric full Heusler $\mathbf {Fe_2V_{1-x}W_xAl} $ thermoelectric systemsJan 26 2018A series of full-Heusler alloys, $\rm Fe_2V_{1-x}W_xAl$, $0 \leq x \leq 0.2$, was prepared, characterized and relevant physical properties to account for the thermoelectric performance were studied in a wide temperature range. Additionally, off-stoichiometric ... More