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Two-dimensional electronic transport in rubrene: the impact of inter-chain couplingFeb 21 2019Organic semi-conductors have unique electronic properties and are important systems both at the fundamental level and also for their applications in electronic devices. In this article we focus on the particular case of rubrene which has one of the best ... More

First-principle study of the melting temperature of MgOFeb 21 2019Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in order to provide ... More

Phonons and Anisotropic Thermal Expansion Behaviour of NiX (X = S, Se, Te)Feb 21 2019Metal Chalcogenides have been known for important technological applications and have attracted continuous interest in their structure, electronic, thermal and transport properties. Here we present first principles calculations of the vibrational and ... More

Phonon Dispersion Relation, High-Pressure Phase Stability and Thermal Expansion in YVO4Feb 21 2019The orthovanadates are useful as host matrices for immobilization of radioactive wastes. The thermodynamic stability of these materials is crucial for their applications in high pressure and temperatures environment. It is necessary to investigate the ... More

Neutron scattering study of commensurate magnetic ordering in single crystal CeSb$_2$Feb 21 2019Temperature and field-dependent magnetization $M(H,T)$ measurements and neutron scattering study of a single crystal CeSb$_2$ are presented. Several anomalies in the magnetization curves have been confirmed at low magnetic field, i.e., 15.6 K, 12 K, and ... More

Asymmetric Ferromagnetic Criticality in Pyrochlore Ferromagnet Lu$_2$V$_2$O$_7$Feb 21 2019Critical phenomenon at the phase transition reveals the universal and long-distance properties of the criticality. We study the ferromagnetic criticality of the pyrochlore magnet Lu$_2$V$_2$O$_7$ at the ferromagnetic transition ${T_\text{c}\approx 70\, ... More

Terahertz conductivity of the magnetic Weyl semimetal Mn$_{3}$Sn filmsFeb 20 2019Mn$_{3}$Sn is a non-collinear antiferromagnet which displays a large anomalous Hall effect at room temperature. It is believed that the principal contribution to its anomalous Hall conductivity comes from Berry curvature. Moreover, dc transport and photoemission ... More

Ab initio inversion of structure and the lattice dynamics of a metallic glass: The case of Pd40Ni40P20Feb 20 2019In this paper we infer the structure of Pd40Ni40P20 from experimental diffraction data and ab initio interactions using Force Enhanced Atomic Refinement (FEAR). Our model accurately reproduces known experimental signatures of the system and is more efficient ... More

Epitaxial strain adaption in chemically disordered FeRh thin filmsFeb 20 2019Strain and strain adaption mechanisms in modern functional materials are of crucial importance for their performance. Understanding these mechanisms will advance innovative approaches for material properties engineering. Here we study the strain adaption ... More

Structural origins of electronic conduction in amorphous copper-doped aluminaFeb 20 2019We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate molecular ... More

Building bridges: matching density functional theory with experimentFeb 20 2019We will discuss the key concepts in density functional theory (DFT), how it can be used to model experimental data, and consider how the synergy between DFT and experiment can give significant insights. The discussion will centre on the scanning tunnelling ... More

What retards the response of graphene based gaseous sensorFeb 20 2019Graphene based sensor to gas molecules should be ultrasensitive and ultrafast because of the single-atomic thickness of graphene, while the response is not fast. Usually, the measured response time for many molecules, such as CO, NH3, SO2, CO2 and NO2 ... More

Chemical Vapor Deposition Growth of Boron-Carbon-Nitrogen layers from Methylamine Borane Thermolysis ProductsFeb 20 2019This work investigates the growth of B-C-N layers by chemical vapor deposition using methylamine borane (MeAB) as single-source precursor. MeAB has been synthesized and characterized, paying particular attention to the analysis of its thermolysis products, ... More

Anomalous thermal expansion and chiral phonons in BiB$_{3}$O$_{6}$Feb 20 2019The origins of anomalous thermal expansion in the chiral monoclinic solid $\alpha$-BiB$_{3}$O$_{6}$ have been studied through ab initio calculations. Positive and negative axial thermal expansion are shown to be driven by librations of borate units, elastic ... More

Effect of the temperature and magnetic field induced martensitic transformation in bulk Fe$_{45}$Mn$_{26}$Ga$_{29}$ alloy on its electronic structure and physical propertiesFeb 20 2019Effect of the temperature and magnetic field induced martensitic transformation (MT) on the electronic structure and some physical properties of bulk Fe$_{45.2}$Mn$_{25.9}$Ga$_{28.9}$ Heusler alloy has been investigated. {According to the experimental ... More

Surface-induced positive planar Hall effect in topological Kondo insulator SmB6 microribbonsFeb 20 2019Whether the surface states in SmB6 are topological is still a critical issue in the field of topological Kondo insulators. In the magneto-transport study of single crystalline SmB6 microribbons, we have revealed a positive planar Hall effect (PHE), the ... More

$h/e$ Oscillations in Interlayer Transport of DelafossitesFeb 19 2019Transport of electrons in a metal is usually well captured by their particle-like aspects, while their wavelike nature is commonly unobservable. Microstructures can be carefully designed to shield the quantum phase of the electrons from decoherence due ... More

Magnetic interaction and anisotropy axes arrangement in nanoparticle aggregates can enhance or reduce the effective magnetic anisotropyFeb 19 2019The magnetic response of nanostructures plays an important role on biomedical applications being strongly influenced by the magnetic anisotropy. In this work we investigate the role of temperature, particle concentration and nanoparticle arrangement forming ... More

Two modes of HVPE growth of GaN and related macrodefectsFeb 19 2019GaN films with thickness up to 3 mm were grown by halide vapour phase epitaxy method. Two growth modes were observed: the high temperature (HT) mode and the low temperature (LT) mode. Films grown in HT mode had smooth surface, however the growth stress ... More

Two modes of HVPE growth of GaN and related macrodefectsFeb 19 2019Feb 20 2019GaN films with thickness up to 3 mm were grown by halide vapour phase epitaxy method. Two growth modes were observed: the high temperature (HT) mode and the low temperature (LT) mode. Films grown in HT mode had smooth surface, however the growth stress ... More

Direct Determination of Band Gap Renormalization in Photo-Excited Monolayer MoS2Feb 19 2019A key feature of monolayer semiconductors, such as transition-metal dichalcogenides, is the poorly screened Coulomb potential, which leads to large exciton binding energy (Eb) and strong renormalization of the quasiparticle bandgap (Eg) by carriers. The ... More

Kinetic Analysis of Illite Dehydroxylation Based on Differential Scanning CalorimetryFeb 19 2019The two-step dehydroxylation of illite is studied using the differential scanning calorimetry on powder samples with heating rates from 1 to 10 ${\deg}$C min$^{-1}$ in a dynamic argon atmosphere. The values of apparent activation energy and pre-exponential ... More

Fundamentals of cathodoluminescence in a STEM: The impact of sample geometry and electron beam energy on light emission of semiconductorsFeb 19 2019Cathodoluminescence has attracted interest in scanning transmission electron microscopy since the advent of commercial available detection systems with high efficiency, like the Gatan Vulcan or the Attolight M\"onch system. In this work we discuss light ... More

Fundamental gaps of quantum dots on the cheapFeb 19 2019We show that the fundamental gaps of quantum dots can be accurately estimated at the computational effort of a standard ground-state calculation supplemented with a non self-consistent step of negligible cost, all performed within density-functional theory ... More

Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theoryFeb 19 2019Late transition-metal oxides with small charge-transfer energy $\Delta$ raise issues for state-of-the-art correlated electronic structure schemes such as the combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). The accentuated ... More

Mixed structural face-centered cubic and body-centered cubic orders in near stoichiometric Fe2MnGa alloysFeb 19 2019Magnetic and transport properties of near-stoichiometric metastable FexMnyGaz alloys (46<x<52, 17<y25, 26<z<30) with face-centered cubic (FCC), body-centered cubic (BCC), and two-phase (FCC+BCC) structures are investigated. The experimental results are ... More

Nonlinear optical response of a local surface plasmon coupled to a 2D materialFeb 19 2019We present a theoretical study of the optical response of a nonlinear oscillator formed by coupling a metal nanoparticle local surface plasmon resonance to excitonic degrees of freedom in a monolayer transition-metal dichalcogenide. We show that the combined ... More

Thermo-remnant magnetization assisted switching responseFeb 19 2019Here, we describe the prototype for precisely scaled temperature assisted magnetic recording scheme utilizing the characteristics of thermo-remnant magnetization (TRM) in bulk SmCrO$_3$ as a memory media. The TRM response can be exploited in completely ... More

New techniques for imaging and identifying defects in electron microscopyFeb 19 2019Defects in crystalline materials control the properties of materials, and their characterization focuses our strategies to optimize performance. Electron microscopy has served as the backbone of our understanding of defect structure and their interactions ... More

Graph Dynamical Networks: Unsupervised Learning of Atomic Scale Dynamics in MaterialsFeb 18 2019Understanding the dynamical processes that govern the performance of functional materials is essential for the design of next generation materials to tackle global energy and environmental challenges. Many of these processes involve the dynamics of individual ... More

Ionic conductivity enhacements and low temperature synthesis of Li7La3Zr2O12 garnets by Bi aliovalent substitutionsFeb 18 2019We report on a novel approach to synthesize cubic-phase fast ionic conducting garnet-type solid state electrolytes based on Bi doped Li7La3Zr2O12 (LLZO). Bi aliovalent substitution into LLZO utilizing the Pechini processing method is successfully employed ... More

Absolute energy level positions in tin and lead based halide perovskitesFeb 18 2019Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in ... More

Anomalous thermal Hall effect in the topological antiferromagnetic stateFeb 18 2019The anomalous Hall effect (AHE), a Hall signal occurring without an external magnetic field, is one of the most significant phenomena. However, understanding the AHE mechanism has been challenging and largely restricted to ferromagnetic metals. Here, ... More

The "glass transition'' as a topological defect driven transition in a distribution of crystals and a prediction of a universal viscosity collapseFeb 18 2019Topological defects are typically quantified relative to ordered backgrounds. The importance of these defects to the understanding of physical phenomena including diverse equilibrium melting transitions from low temperature ordered to higher temperatures ... More

structural and optical properties of InxGa1-xN/GaN epilayers grown on a miscut sapphire substrateFeb 18 2019We report on structural and optical properties of InGaN/GaN thin films, with a 0.46o misalignment between the surface and the (0001) plane, which were grown by metal-organic chemical vapor deposition (MOCVD) on 0.34o miscut sapphire substrates. X-ray ... More

Expanding the horizon of automated metamaterials discovery via quantum annealingFeb 18 2019Complexity of materials designed by machine learning is currently limited by the inefficiency of classical computers. We show how quantum annealing can be incorporated into automated materials discovery and conduct a proof-of-principle study on designing ... More

Resonant interatomic Auger transition in chalcopyrite CuInSe2Feb 18 2019The interatomic Auger transitions in compounds containing atomic components with core levels close in energy are studied theoretically and experimentally. The Coulomb transitions of a hole between such levels lead to a resonant enhancement of the Auger ... More

Stacking order-dependent sign-change of microwave phase due to eddy currents in nanometer-scale NiFe/Cu heterostructuresFeb 18 2019In the field of spintronics, ferromagnetic/non-magnetic metallic multilayers are core building blocks for emerging technologies. Resonance experiments using stripline transducers are commonly used to characterize and engineer these stacks for applications. ... More

Electric Polarization in YCrO3 Induced by Restricted Polar Domains of Magnetic and Structural NaturesFeb 18 2019The electric polarization induced by local polar domains of two types (phase separation domains of magnetic nature and structure-distorted domains) has been observed in YCrO3 single crystals. These domains form a superparaelectric state. Below some temperatures, ... More

Nature of V-Shaped Defects in GaNFeb 18 2019GaN films with thicknesses up to 3 mm were grown in two custom-made halide vapor phase epitaxy (HVPE) reactors. V-shaped defects (pits) with densities from 1 cm$^{-2}$ to 100 cm$^{-2}$ were found on the surfaces of the films. Origins of pit formation ... More

Measurements of spin polarization of FeB and FeCoB nanomagnets by the Anomalous Hall effectFeb 18 2019A new method to measure the spin polarization of a ferromagnetic nanomagnet is proposed and experimentally demonstrated. A high precision, repeatability and simplicity are the features of the proposed method. The dependency of the spin polarization on ... More

Large thermal anisotropy in monoclinic niobium trisulfide: A thermal expansion tensor studyFeb 18 2019We present a method based on the Gruneisen formalism to calculate the thermal expansion coefficient (TEC) tensor that is applicable to any crystal system, where the number of phonon calculations associated with different deformations scales linearly with ... More

Absence of first order magnetic transition, a curious case of Mn3InCFeb 18 2019The volume expanding magnetostructural transition in Mn$_3$GaC and Mn$_3$SnC has been identified to be due to distortion of Mn$_6$C octahedra. Despite a similar lattice volume as Mn$_3$SnC and similar valence electron contribution to the density of states ... More

phq: a Fortran code to compute phonon quasiparticle properties and dispersionsFeb 18 2019We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle properties, i.e., renormalized phonon frequencies and lifetimes, are extracted ... More

Temperature-driven modification of surface electronic structure on bismuth, a topological border materialFeb 18 2019Single crystalline bismuth (Bi) is known to have a peculiar electronic structure which is very close to the topological phase transition. The modification of the surface states of Bi depending on the temperature are revealed by angle-resolved photoelectron ... More

Laser Slicing: a thin film lift-off method for GaN-on-GaN technologyFeb 17 2019A femtosecond laser focused inside bulk GaN was used to slice a thin GaN film with an epitaxial device structure from a bulk GaN substrate. The demonstrated Laser Slicing lift-off process did not require any special release layers in the epitaxial structure. ... More

Computational search for Dirac materials in $f$-electon antiperovskitesFeb 17 2019We present the result of an \textit{ab initio} search for new Dirac materials among inverse perovskites. Our investigation is focused on the less studied class of lanthanide antiperovskites containing heavy $f$-electron elements in the cation position. ... More

Redox-controlled epitaxy and magnetism of oxide heterointerfaces: EuO/SrTiO$_3$Feb 17 2019We demonstrate a novel route to prepare thin films of the ferromagnetic insulator Europium monoxide. Key is a redox-controlled interface reaction between metallic Eu and the substrate SrTiO$_3$ as the supplier of oxygen. The process allows tuning the ... More

Electron-phonon coupling in a honeycomb borophene grown on Al(111) surfaceFeb 17 2019Recently, a honeycomb borophene was reported to grow successfully on Al(111) surface. Since the metallic $\sigma$-bonding bands of honeycomb boron sheet play a crucial role in the 39 K superconductivity of MgB$_2$, it is physically interesting to examine ... More

Local geometry around B atoms in B/Si(111) from polarized x-ray absorption spectroscopyFeb 17 2019The arrangement of B~atoms in a doped Si(111)-$(\sqrt{3}\times\sqrt{3})R30^{\circ}$:B system was studied using near-edge x-ray absorption fine structure (NEXAFS). Boron atoms were deposited via segregation from the bulk by flashing the sample repeatedly. ... More

The role of magnetic order in VOClFeb 17 2019VOCl and other transition metal oxychlorides are candidate materials for next-generation rechargeable batteries. We have investigated the influence of the underlying magnetic order on the crystallographic and electronic structure by means of density functional ... More

Electron-Phonon Coupling from $\textit{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba$_{1-x}$K$_x$BiO$_3$Feb 17 2019We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the electron-phonon ... More

Vison Crystals in an Extended Kitaev Model on the Honeycomb LatticeFeb 16 2019We introduce an extension of the Kitaev honeycomb model by including four-spin interactions that preserve the local gauge structure and hence the integrability of the original model. The extended model has a rich phase diagram containing five distinct ... More

Bulk Fermi surface of the type-II Weyl semimetal candidate NbIrTe$_{4}$Feb 16 2019Recently, a new group of layered transition-metal tetra-chalcogenides were proposed, via first principles calculations, to correspond to a new family of Weyl type-II semimetals with promising topological properties in the bulk as well as in the monolayer ... More

Fermi-level pinning theory for van der Waals metal-semiconductor junctionsFeb 16 2019Metal-two-dimensional (2D) semiconductor junctions with thicknesses-dependent performance have attracted increasing attention very recently. Here, by density functional theory combined with an electrostatic model, we propose that the Fermi-level pinning ... More

Cavity-enhanced high harmonic generation for XUV time-resolved ARPESFeb 15 2019With its direct correspondence to electronic structure, angle-resolved photoemission spectroscopy (ARPES) is a ubiquitous tool for the study of solids. When extended to the temporal domain, time-resolved (TR)-ARPES offers the potential to move beyond ... More

The Glassy Solid as a Statistical Ensemble of Crystalline MicrostatesFeb 15 2019Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the radial distribution ... More

High-Pressure Laser Floating Zone FurnaceFeb 15 2019The floating zone technique is a well-established single crystal growth method in materials research, able to produce volumetrically large specimens with extremely high purities. However, traditional furnace designs have relied on heating from high-powered ... More

Assessing correlations of perovskite catalytic performance with electronic structure descriptorsFeb 15 2019Electronic structure descriptors are computationally efficient quantities used to construct qualitative correlations for a variety of properties. In particular, the oxygen p-band center has been used to guide material discovery and fundamental understanding ... More

Ultrafast dynamics of hot charge carriers in an oxide semiconductor probed by femtosecond spectroscopic ellipsometryFeb 15 2019Many concurrent processes occur in highly photoexcited semiconductors, such as interband and intraband absorption, scattering of electrons and holes by the heated lattice, Pauli blocking, bandgap renormalization and formation of Mahan excitons. We disentangle ... More

Magnetically controlled exciton transfer in hybrid quantum dot-quantum well nanostructuresFeb 15 2019A magnetophotoluminescence study of the carrier transfer with hybrid InAs/GaAs quantum dot(QD)-InGaAs quantum well (QW) structures is carried out where we observe an unsual dependence of the photoluminescence (PL) on the GaAs barrier thickness at strong ... More

The maximum a posteriori probability rule for atom column detection from HAADF STEM imagesFeb 15 2019Recently, the maximum a posteriori (MAP) probability rule has been proposed as an objective and quantitative method to detect atom columns and even single atoms from high-resolution high-angle annular dark-field (HAADF) scanning transmission electron ... More

The atomic lensing model: new opportunities for atom-by-atom metrology of heterogeneous nanomaterialsFeb 15 2019The atomic lensing model has been proposed as a promising method facilitating atom-counting in heterogeneous nanocrystals [KHW van den Bos et. al, Phys. Rev. Lett. 116 (2016) 246101] Here, image simulations will validate the model, which describes dynamical ... More

The $8Pmmn$ borophene sheet: A solid-state platform for space-time engineeringFeb 15 2019We construct the most generic Hamiltonian of the $8Pmmn$ structure of borophene sheet in presence of spin-orbit, as well as background electric and magnetic fields. In addition to spin and valley Hall effects, this structure offers a framework to conveniently ... More

Atomically precise step grids for the engineering of helical statesFeb 15 2019Conventional spin-degenerated surface electrons have been effectively manipulated by using organic and inorganic self-assembled nanoarrays as resonators. Step superlattices naturally assembled in vicinal surfaces are a particularly interesting case since ... More

Enhancing CdTe Solar Cell Performance by Reducing the "Ideal" Bandgap of CdTe through CdTe1-xSex AlloyingFeb 15 2019CdTe is one of the leading materials for low cost, high efficiency thin-film solar cells, because it has a high absorption coefficient and a nearly ideal band gap of 1.48 eV for solar cell according to the Shockley-Queisser limit. However, its solar to ... More

Record-high photocatalytic rate at single atomic metal oxideFeb 15 2019Metal oxides have been extensively investigated and applied in environmental remediation and protection, energy conversion and storage. Most of these diverse applications are results of a large diversity of the electronic states of metal oxides. Noticeably, ... More

Gigahertz frequency antiferromagnetic resonance and strong magnon-magnon coupling in the layered crystal CrCl3Feb 15 2019We report broadband microwave absorption spectroscopy of the layered antiferromagnet CrCl3. We observe a rich structure of resonances arising from quasi-two-dimensional antiferromagnetic dynamics. Due to the weak interlayer magnetic coupling in this material, ... More

Ferroelectric driven exciton and trion modulation in monolayer MoSe2 and WSe2Feb 15 2019In this work, we show how domain engineered lithium niobate can be used to selectively dope monolayer MoSe2 and WSe2 and demonstrate that these ferroelectric domains can significantly enhance or inhibit photoluminescence (PL) with the most dramatic modulation ... More

High-speed domain wall racetracks in a magnetic insulatorFeb 14 2019Recent reports of current-induced switching of ferrimagnetic oxides coupled to a heavy metal layer have opened realistic prospects for implementing magnetic insulators into electrically addressable spintronic devices. However, key aspects such as the ... More

Calculating temperature-dependent properties of Nd$_2$Fe$_{14}$B permanent magnets by atomistic spin model simulationsFeb 14 2019Temperature-dependent magnetic properties of Nd$_2$Fe$_{14}$B permanent magnets, i.e., saturation magnetization $M_\text{s}(T)$, effective magnetic anisotropy constants $K_i^\text{eff}(T)$ ($i=1,2,3$), domain wall width $\delta_w(T)$, and exchange stiffness ... More

Metallicity of oxygen-deficient EuTiO$_3$Feb 14 2019We report on a study of charge transport in EuTiO$_{3-\delta}$ single crystals with carrier density tuned across several orders of magnitude. Comparing this system with other quasi-cubic perovskites, in particular strontium titanate, we draw a comprehensive ... More

One-dimensional edge contacts to monolayer semiconductorsFeb 14 2019Integration of Ohmic contacts into van der Waals (vdW) heterostructures is critical for realizing electronic and optoelectronic functionalities. However, to date no scalable methodology for gaining electrical access to buried monolayer two-dimensional ... More

Epitaxial Integration on Si(001) of Ferroelectric Hf0.5Zr0.5O2 Capacitors with High Retention and EnduranceFeb 14 2019Epitaxial ferroelectric Hf0.5Zr0.5O2 films have been successfully integrated in a capacitor heterostructure on Si(001). The orthorhombic Hf0.5Zr0.5O2 phase, [111] out-of-plane oriented, is stabilized in the films. The films present high remnant polarization ... More

Anomalous Spin-Orbit Torques in Magnetic Single-Layer FilmsFeb 14 2019Spin-orbit interaction (SOI) couples charge and spin transport, enabling electrical control of magnetization. A quintessential example of SOI-induced transport is the anomalous Hall effect (AHE), first observed in 1880, in which an electric current perpendicular ... More

Revisiting the crystal structure of the equilibrium S (Al2CuMg) phase in Al-Cu-Mg alloys using X-ray absorption spectroscopy (XAFS)Feb 14 2019Even though, the crystal structure of the intermediate (S') and the equilibrium S (Al2CuMg) phase were subject of many investigations by using mostly imaging or diffraction techniques, the results remain still controversial. In this study, we used X-ray ... More

Transparent tiles of silica aerogels for high-energy physicsFeb 14 2019Silica aerogels are important to be used as photon radiators in Cherenkov counters for high-energy-physics experiments because of their optical transparency and intermediate refractive indices between those of gases and liquids or solids. Cherenkov counters ... More

Observation of pseudospin Berry phase as a signature of nontrivial band topology in a coupled electron-hole systemFeb 14 2019Electron motion in crystals is governed by the coupling between crystal momentum and internal degrees of freedom such as spin implicit in the band structure. The description of this coupling in terms of a momentum-dependent effective field and the resultant ... More

Intrinsic long range antiferromagnetic coupling in dilutely V doped CuInTe$_2$Feb 14 2019Despite the various magnetic orders mediated by superexchange mechanism, the existence of a long range antiferromagnetic (AFM) coupling is unknown. Based on DFT calculations, we discovered an intrinsic long range AFM coupling in V doped CuInTe$_2$. The ... More

Intrinsic long range antiferromagnetic coupling in dilutely V doped CuInTe$_2$Feb 14 2019Feb 15 2019Despite the various magnetic orders mediated by superexchange mechanism, the existence of a long range antiferromagnetic (AFM) coupling is unknown. Based on DFT calculations, we discovered an intrinsic long range AFM coupling in V doped CuInTe$_2$. The ... More

Ice : The paradigm of wild plasticityFeb 14 2019Ice plasticity has been thoroughly studied, owing to its importance in glaciers and ice sheets dynamics. In particular, its anisotropy (easy basal slip) has been suspected for a long time, then fully characterized 40 years ago. More recently emerged the ... More

Ti4+ Substituted Magnesium Hydride as Promising Material for Hydrogen Storage and Photovoltaic ApplicationsFeb 14 2019In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site energy implies ... More

Sharp-interface approach for simulating solid-state dewetting in three dimensionsFeb 14 2019The problem of simulating solid-state dewetting of thin films in three dimensions (3D) by using a sharp-interface approach is considered in this paper. Based on the thermodynamic variation, a speed method is used for calculating the first variation to ... More

Unraveling the dominant role of phonons in the ultrafast non-local dynamics of a photoexcited metal/insulator heterostructureFeb 14 2019Exploiting the element specificity of soft x-ray spectroscopy, we analyze the microscopic origin of ultrafast non-local dynamics induced by localized optical excitation in metal-insulator heterostructures. The performed ultraviolet pump - soft x-ray probe ... More

Controlled charge and spin current rectifications in a spin polarized device: Effect of dephasingFeb 14 2019Quasicrystals have been the subject of intense research in the discipline of condensed matter physics due to their non-trivial characteristic features. We find surprisingly high degree of charge and spin current rectifications in a one-dimensional system ... More

Database of novel magnetic materials for high-performance permanent magnet developmentFeb 14 2019This paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. The database software technologies, its friendly graphical user interface, advanced search tools and available data ... More

Prediction of Glass Elasticity from Free Energy Density of Topological ConstraintsFeb 13 2019Despite 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 approach to calculate the ... More

Atomistic machine learning between predictions and understandingFeb 13 2019The application of machine learning to the prediction of molecular and materials properties has become very fashionable in the last few years. In fact, machine-learning techniques have been used for a long time, called by more specific names such as clustering ... More

Coherent Control of Two-Dimensional ExcitonsFeb 13 2019Electric dipole radiation can be controlled by coherent optical feedback, as has previously been studied by modulating the photonic environment for point dipoles placed both in optical cavities and near metal mirrors. In experiments involving fluorescent ... More

Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiOFeb 13 2019Recently, two nonempirical hybrid functionals, dielectric-dependent range-separated hybrid functional based on the Coulomb-attenuating method (DD-RSH-CAM) and doubly screened hybrid functional (DSH), have been suggested by [Chen et al, Phys. Rev. Mater. ... More

Metamagnetism stabilized giant magnetoelectric coupling in ferroelectric \textit{x}BaTiO${_3}$-(1-\textit{x})BiCoO${_3}$ solid solutionFeb 13 2019In order to establish the correlation between the magnetoelectric coupling and magnetic instability, we have studied the structural, magnetic, and ferroelectric properties of \textit{x}BaTiO${_3}$-(1-\textit{x})BiCoO${_3}$ as a function of BaTiO$_3$ concentration ... More

Spectroscopic coincidence experiments in transmission electron microscopyFeb 13 2019We demonstrate the feasibility of coincidence measurements in a conventional transmission electron microscope, revealing the temporal correlation between electron energy loss spectroscopy (EELS) and energy dispersive X-ray (EDX) spectroscopy events. We ... More

Anisotropic thermal transport in magnetic intercalates Fe$_{x}$TiS$_2$Feb 13 2019We present a study of the of thermal transport in thin single crystals of iron-intercalated titanium disulphide, Fe$_{x}$TiS$_2$ for $0\leq x \leq 0.20$. We determine the distribution of intercalants using high-resolution crystallographic and magnetic ... More

Static and Dynamic Oxide-Trapped-Charge-Induced Variability in Nanoscale CMOS CircuitsFeb 13 2019The inter-device mismatch and intra-device temporal instability in the nanoscale CMOS circuits is examined from a unified point of view as a static and dynamic parts of the variability con-cerned with stochastic oxide charge trapping and de-trapping. ... More

Static and Dynamic Oxide-Trapped-Charge-Induced Variability in Nanoscale CMOS CircuitsFeb 13 2019Feb 18 2019The inter-device mismatch and intra-device temporal instability in the nanoscale CMOS circuits is examined from a unified point of view as a static and dynamic parts of the variability con-cerned with stochastic oxide charge trapping and de-trapping. ... More

Crystal growth, microstructure and physical properties of SrMnSb$_2$Feb 13 2019We report on the crystal and magnetic structures, magnetic, and transport properties of SrMnSb$_2$ single crystals grown by the self-flux method. Magnetic susceptibility measurements reveal an antiferromagnetic (AFM) transition at $T_{\rm N} = 295(3)$ ... More

Mode I crack tip fields: strain gradient plasticity theory versus J2 flow theoryFeb 13 2019The mode I crack tip asymptotic response of a solid characterised by strain gradient plasticity is investigated. It is found that elastic strains dominate plastic strains near the crack tip, and thus the Cauchy stress and the strain state are given asymptotically ... More

Efficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density-Functional Theory: Comparison of Core-Level Constraining ApproachesFeb 13 2019Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy probes a system by excitation of core electrons to unoccupied states. A variety of different methodologies are available to simulate corresponding spectra from first-principles. ... More

Cu-substituted Fe2P: An emerging candidates for magnetic RAM applicationFeb 13 2019We propose that Cu-substituted Fe$_2$P, (Fe$_{1-x}$Cu$_x$)$_2$P ($x\sim 0.16$), to be an outstanding contender for the STT-MRAM application. Using first principles based calculations in the framework of density functional theory and through Monte Carlo ... More

Synthesis methods of graphitic carbon nitride: a superior photocatalystFeb 13 2019In recent years, conjugated polymers such as graphitic Carbon Nitride (g-C3N4) attracts major attention to the researchers for the harnessing of renewable energy and environmental remediation through photocatalytic water splitting. Its moderate electronic ... More