The magnets are typically classified into Stoner and Heisenberg type, depending on the itinerant or localized nature of the constituent magnetic moments. In this work, we investigate theoretically the behaviour of the magnetic moments of iron and cobalt in their B2-ordered alloy. The results based on local spin density approximation for the density functional theory (DFT) suggest that the Co magnetic

We systematically investigate the anisotropic magneto-conductivity and planar Hall effect in tilted magnetic topological semimetals in the frame of Kubo formula by considering the vertex correction of velocity. The nonzero anisotropic magneto-conductivity is due to the intrinsic magnetization by magnetic doping rather than the external magnetic field previously studied in literatures. In the scenario

Historically, the soft mode theory of ferroelectric phase transitions has been developed for the high-temperature (paraelectric) phase, where the phonon mode softens upon decreasing the temperature. In the low-temperature ferroelectric phase, a similar phonon softening occurs, also leading to a bosonic condensation of the frozen-in mode at the transition, but in this case the phonon softening occurs

The flow of electric current in quantum well breaks the space inversion symmetry, which leads to the dependence of the radiation transmission on the relative orientation of current and photon wave vector, this phenomenon can be named current drag of photons. We have developed a microscopic theory of such an effect for intersubband transitions in quantum wells taking into account both depolarization

The family of monolayered Si2BN structures constitute a new class of 2D materials exhibiting metallic character with remarkable stability. Topologically, these structures are very similar to graphene, forming a slightly distorted honeycomb lattice generated by a union of two basic motifs with AA and AB stacking. In the present work we study in detail the structural and electronic properties of these

We present a systematic first-principles modelling study of the structural dynamics and thermal transport in CoSb3 skutterudites with a series of noble-gas filler atoms. Filling with chemically-inert atoms provides an idealised model for isolating the effects of the fillers from the impact of redox changes to the host electronic structure. A range of analysis techniques are proposed to estimate the

We present the design and performance of a polarized resonant soft x-ray scattering (RSoXS) station for soft matter characterization built by the national institute of standards and technology at the national synchrotron light source-II (NSLS-II). The RSoXS station is located within the spectroscopy soft and tender beamline suite at NSLS-II located in Brookhaven national laboratory, New York. Numerous

Catalysts are materials that accelerate the rate of a desired chemical reaction. As such, they constitute an integral part in many applications ranging from the production of fine chemicals in chemical industry to exhaust gas treatment in vehicles. Accordingly, it is of utmost economic interest to improve catalyst efficiency and performance, which requires an understanding of the interplay between

The metastable phase of solid 4He and the possible role of point defects in its destabilization are investigated by the introduction of a trial function of the shadow class with an explicit symmetrical kernel. This is a trial function that ensures the possible exchange of atoms and the delocalization of atoms and defects in a very effective manner. We show that the formation energy for vacancies is

Controlling atomic structure and dynamics with single-atom precision is the ultimate goal in nanoscience and nanotechnology. Despite great successes being achieved by scanning tunneling microscopy (STM) over the past a few decades, fundamental limitations, such as ultralow temperature, and low throughput, significantly hinder the fabrication of a large array of atomically defined structures by STM

We have studied the magnetic structure, spin reorientation behaviour and dielectric properties of polycrystalline HoMn1−x Fe x O3 (0.0 ⩽ x ⩽ 0.25) compounds using magnetization, neutron diffraction and dielectric measurements. These compounds crystallize predominantly in the hexagonal phase (P63 cm) with a small phase fraction of the orthorhombic phase (Pnma) which increases with increase in dopant

We demonstrated the change in polarization behaviour at the surface/interface before and after light through Havriliak–Negami equation of lesser known CuPbI3. We have synthesized CuPbI3 through cold sintering technique and the polarization mechanisms are altered by increasing (cold) sintering temperature. The structure of CuPbI3 was not known and we predicted it to be hexagonal (Rm) with 21R prototype

The influences of an external electric field with uniform or modulated potential on the electronic and optical properties of armchair graphene nanoribbons (GNRs) are explored using the multi-orbital tight-binding Hamiltonian. The interplay between an electric field and interaction between (s, p x , p y , p z ) orbitals remarkably enriches the main features of band structures and absorption spectra

The thermodynamic stability and mechanical properties of titanium carbonitrides TiC x N1−x (0 ⩽ x ⩽ 1) are investigated by a combination of the universal cluster expansion method and the first-principles calculations. By considering the ordering of the N/C distributions on the anion sublattice sites of TiC x N1−x , a binary diagram of the heat of formation is constructed, and seven kinds of ground-state

A family of two-dimensional (2D) transition metal borides, referred to as MBenes, is recently emerging as novel materials with great potentials in electronic and energy harvesting applications to the field of materials science and technology. Transition metal borides can be synthesized from chemical exfoliation of ternary-layered transition metal borides, known as MAB phases. Previously it has been

We have studied the origin of magnetic interaction in ɛ-Fe2O3 by ab-initio electronic structure calculations. The exchange integrals of the Heisenberg Hamiltonian have been calculated using the methods based on the density functional theory (DFT) employing generalized gradient approximation (GGA) with orbital dependent potential extension for 3d electrons of Fe (GGA + U method). The calculations confirm

We report growth, electronic structure and superconductivity of ultrathin epitaxial CoSi2 films on Si (111). At low coverages, preferred islands with 2, 5 and 6 monolayers height develop, which agrees well with the surface energy calculation. We observe clear quantum well states as a result of electronic confinement and their dispersion agrees well with density functional theory calculations, indicating

We employ first-principles calculations to investigate the topological states (TS) and thermoelectric (TE) transport properties of three dimensional (3D) gold iodide (AuI) which belongs to the zincblende family. We explore, semi-metal (SM) to topological conductor (TC) and topological insulator (TI) phase transitions. Under pristine conditions, AuI exhibits Dirac SM nature but, under the influence

We study excitations of atomic vibrations in the reciprocal space for amorphous solids. There are two kinds of excitations we obtained, collective excitation and local excitation. The collective excitation is the collective vibration of atoms in the amorphous solids while the local excitation is stimulated locally by a single atom vibrating in the solids. We introduce a continuous wave vector for the

Van der Waals heterostructures formed by stacking different types of 2D materials are attracting increasing attention due to new emergent physical properties such as interlayer excitons. Recently synthesized atomically thin indium selenide (InSe) and antimony (Sb) individually exhibit interesting electronic properties such as high electron mobility in the former and high hole mobility in the latter

We performed a theoretical study of the chemical ordering and surface segregation of Pt–Ag nanoalloys in the range of size from 976 to 9879 atoms (3.12 to 6.76nm). We used an original many-body potential able to stabilize the L11 ordered phase at equiconcentration leading to a strong silver surface segregation. Based on a recent experimental study where nanoparticles up to 2.5nm have been characterized

X-ray photoemission (XPS) and near edge x-ray absorption fine structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of materials and surfaces. Ab initio simulations provide crucial support for the interpretation of complex spectra containing overlapping signatures. Approximate core-hole simulation methods based on density functional theory (DFT)

By eliminating unnecessary details, coarse-grained (CG) models provide the necessary efficiency for simulating scales that are inaccessible to higher resolution models. However, because they average over atomic details, the effective potentials governing CG degrees of freedom necessarily incorporate significant entropic contributions, which limit their transferability and complicate the treatment of

We present a systematic study of the effect of Pd-alloying on phase stability, electronic structure, and elastic properties in L10 Fe–Ni using density-functional theory. Being from the same group of the periodic table, Pd is the best candidate for chemical alloying. The Fe–Ni/Fe–Pd/Ni–Pd bond-length increases with increasing Pd-concentration, which weakens the hybridization between low lying energy

Modeling diffusion of nonspherical particles presents an unsolved and considerable challenge, despite its importance for the understanding of crowding effects in biology, food technology and formulation science. A common approach in experiment and simulation is to map nonspherical objects on effective spheres to subsequently use the established predictions for spheres to approximate phenomena for nonspherical

We report results from a series of diamond-anvil-cell synchrotron x-ray diffraction and large-volume-press experiments, and calculations, to investigate the phase diagram of commercial polycrystalline high-strength Ti-6Al-4V alloy in pressure–temperature space. Up to ∼30GPa and 886K, Ti-6Al-4V is found to be stable in the hexagonal-close-packed, or α phase. The effect of temperature on the volume expansion

Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties

Quantum defects are essential to understand the non-radiative recombination processes in metal halide perovskites-based photovoltaic devices, in which Huang–Rhys factor, reflecting the coupling strength between the charge carrier and optical phonons, plays a key role in determining the non-radiative recombination via multiphonon processes. Herein, we theoretically present multiphonon Raman scattering

Wannier functions have been widely applied in the study of topological properties and Floquet–Bloch bands of materials. Usually, the real-space Wannier functions are linked to the k-space Hamiltonian by two types of Fourier transform (FT), namely lattice-gauge FT (LGFT) and atomic-gauge FT (AGFT), but the differences between these two FTs on Floquet–Bloch bands have rarely been addressed. Taking monolayer

We study the sodium-iridates model on the honeycomb lattice with both BCS pairing potential and Hubbard interaction term. It is shown that this model can be exactly solved with appropriate choices of amplitude of pairing gaps, where the interacting terms are transformed to external field terms. The band structures of these exact solutions on both torus and cylinder geometry are discussed in great details

We studied the applicability of Heusler alloys Mn2RuZ (Z = Al, Ga, Ge, Si) to the electrode materials of MgO-based magnetic tunnel junctions. All these alloys possess Hg2CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state. Our study reveals the half-metallic electronic structure with highly spin-polarized Δ1 band, which is robust against atomic disorder. Next we studied the electronic

We report the electronic structure and magnetic properties of Co2Ti1−x Ge x O4 (0 ⩽ x ⩽ 1) spinel by means of the first-principle methods of density functional theory involving generalized gradient approximation along with the on-site Coulomb interaction (U eff) in the exchange-correlation energy functional. Special emphasis has been given to explore the site occupancy of Ge atoms in the spinel lattice

The present work discusses the possibility to achieve a high degree of spin polarization in a three-terminal quantum system. Irradiating the system, subjected to Rashba spin–orbit (SO) interaction, we find high degree of spin polarization under a suitable input condition along with different magnitudes and phases at the two output leads. The system is described within a tight-binding (TB) framework

Electronic excitation energy transfer is a ubiquitous process that has generated prime research interest since its discovery. Recently developed variational polaron transformation-based second-order master equation is capable of interpolating between Frster and Redfield limits with exceptional accuracy. Forms of spectral density functions studied so far through the variational approach provide theoretical

In this work, we study the spin polarization in the MoS(Se)2–WS(Se)2 transition metal dichalcogenide heterostructures by using the non-equilibrium Green’s function method and a three-band tight-binding model near the edges of the first Brillouin zone. Although it has been shown that the structures have no significant spin polarization in a specific range of energy of electrons, by applying a transverse

Thermal management materials are of critical importance for engineering miniaturized electronic devices, where theoretical design of such materials demands the evaluation of thermal conductivities which are numerically expensive. In this work, we applied the recently developed machine learning interatomic potential (MLIP) to evaluate the thermal conductivity of hexagonal boron nitride monolayers. The

We demonstrate that the presence of edges in a superconducting film made of a type-I/type-II bilayer stabilizes type-II/type-I hybrid (inter-type) flux patterns, as vortex clusters, chains, and gel phase. These patterns are very sensitive to primary parameters such as applied magnetic field, layer coupling, and temperature. Thus, the magnetization versus temperature curves, M(T), for many values of

Diffraction and imaging using x-rays and neutrons are widely utilized in different fields of engineering, biology, chemistry and/or materials science. The additional information gained from the diffraction signal by x-ray diffraction and computed tomography (XRD-CT) can give this method a distinct advantage in materials science applications compared to classical tomography. Its active development over

Ferromagnetic (FM) semiconductors have been recognized as the cornerstone for next-generation highly functional spintronic devices. However, the development in practical applications of FM semiconductors is limited by their low Curie temperatures (T C). Here, on the basis of model analysis, we find that the FM super-exchange couplings in the d 5 − d 3 system can be significantly strengthened by reducing

In this paper we investigate a magnetic racetrack consisting of a junction of three materials with different properties. Indeed, this magnetic system is composed by two distinct regions (racetracks) connected by a thin interface: the first region (termed sector 1) has isotropic in-plane magnetic chirality and supports skyrmion (S) excitations while the second (sector 3) has anisotropic chirality and

Magnetocrystalline anisotropy (MCA) is one of the key parameters investigated in spin-based electronics (spintronics), e.g. for memory applications. Here, we employ first-principles calculations to study MCA in thin film full Heusler alloy Co2CrAl. This material was studied in the past, and has been reported to exhibit half-metallic electronic structure in bulk geometry. In our recent work, we showed

Understanding and tuning of metal–insulator transition (MIT) in oxide systems is an interesting and active research topics of condensed matter physics. We report thickness dependent MIT in Ga-doped ZnO (Ga:ZnO) thin films grown by pulsed laser deposition technique. From the electrical transport measurements, we find that while the thinnest film (6 nm) exhibits a resistivity of 0.05 Ω cm, lying in the

High-pressure experiments usually expect a hydrostatic condition, in which the physical properties of materials can be easily understood by theoretical simulations. Unfortunately, non-hydrostatic effect is inevitable in experiments due to the solidification of the pressure transmitting media under high pressure. Resultantly, non-hydrostaticity affects the accuracy of the experimental data and sometimes

The quantum anomalous Hall effect (QAHE), carrying dissipationless chiral edge states, occurs without any magnetic field. Two main strategies were proposed to host QAHE: the magnetic topological insulator thin films and graphene systems. Only the former one was realized in experiment at low temperature. In this paper, by dealing with the two-dimensional electron gas with an anti-dot lattice, a realistic

The coupling between the metal–insulator transition (MIT) and the structural phase transition (SPT) in VO2 has been at the center of discussion for several decades, while the underlying mechanisms of electron–lattice or electron–electron interactions remain an open question. Until recently, the equilibrium state VO2 is believed to be a non-standard Mott–Hubbard system, i.e., both of the two interactions

We address damping of a Goldstone spin-rotation mode emerging in a quantum Hall ferromagnet due to laser pulse excitation. Recent experimental data show that the attenuation mechanism, dephasing of the observed Kerr precession, is apparently related not only to spatial fluctuations of the electron Land factor in the quantum well, but to a hyperfine interaction with nuclei, because local magnetization

Here we have investigated the role of electron phonon coupling on the Raman spectrum of narrow bandgap semiconductors APd3O4 (A = Ca, Sr) and hole-doped system Sr0.85Li0.15Pd3O4. Four Raman active phonons are observed at room temperature for all three compounds as predicted by factor group analysis. The lowest energy phonon (∼190/202cm−1) associated with Pd vibrations is observed to exhibit an asymmetric

A Raman spectroscopy study on high quality single crystals of SrCr2 As2 (SCA) in the temperature T range 4K < T < 300K and high applied magnetic fields up to H = 9T is presented. The chromium B 1g phonon analysis reveals two anomalous shifts in the frequency, the first below T = 250K at H = 0T in the saturated AFM G-type order likely due to an enhanced electron–phonon coupling by the magnetic order

We study the tunneling magnetoresistance in the ensembles of ferromagnetic granules with random easy axes of magnetic anisotropy taking into account the exchange interaction between granules. It is shown that due to the exchange interaction magnetoresistance is effectively decoupled from magnetization, i.e. the strongest negative magnetoresistance can be observed at the field where magnetization is

Edge states of various two-dimensional materials such as graphene are intrinsically spin-polarized. In other materials, electric field and charge doping are required for introducing magnetism to their edges. In this work, by using first-principles calculations, we studied the effects of transverse electric field on the edge states of the armchair blue phosphorene nanoribbon (ABPNR), and found that

We calculate the plasmon frequency ω and damping rate γ of plasma oscillations in a spin-polarized BLG system. Using the long wavelength approximation for dynamical dielectric function, we obtain an analytical expression for plasmon frequency showing that degree of spin polarization P has negligible effect on the long wavelength plasmon frequency. Numerical calculations demonstrate that the plasmon

CVD graphene grown on metallic substrates presents, in several cases, a long-range periodic structure due to a lattice mismatch between the graphene and the substrate. For instance, graphene grown on Ir(111), displays a corrugated supercell with distinct adsorption sites due to a variation of its local electronic structure. This type of surface reconstruction represents a challenging problem for a

The paper presents the results of molecular dynamics study of the viscosity of nickel-containing binary metal melts for a wide range of temperatures, including the region of the equilibrium liquid phase and supercooled melt. It is shown that the temperature dependencies of the viscosity of binary metal melts are described by the Kelton’s quasi-universal model. Based on the analysis of the viscosity

In the approach of biomolecules to a nanopore, it is essential to capture the effects of hydrodynamic anisotropy of the molecules and the near-wall hydrodynamic interactions which hinder their diffusion. We present a detailed theoretical analysis of the behaviour of a rod-like molecule attracted electrostatically by a charged nanopore. We first estimate the time scales corresponding to Brownian and

Ionic liquid gating (ILG) that drives the ions incorporate into or extract from the crystal lattice, has emerged as a new pathway to design materials. Although many intriguing emergent phenomena, novel physical properties and functionalities have been obtained, the gating mechanism governing the ion and charge transport remains unexplored. Here, by using the model system of brownmillerite SrCoO2.5

Structural and chemical order impact magnetic properties of solids, which are governed by spin–orbit coupling and exchange interaction. The ordered L10 phase of FePt is a key material to heat-assisted magnetic recording; to enable high storage density, a solid understanding is needed of structural and chemical disorder at small length scales, as well as associated modifications of the electronic band

Despite the compositional analogue to Fe71B17(NbYZr)12 metallic glass, the Fe71B17Y12 metallic glass has a saturated magnetization of Ca 108 emu g−1, more than 5 times of that in Fe71B17(NbYZr)12 (20 emu g−1). The structural origin for such significant difference in magnetic performance was investigated by x-ray absorption fine structure spectra and ab initio molecular dynamics (AIMD) simulations including

The group 10 transition metal dichalcogenides (TMDs) (MX 2: M = Ni, Pd, Pt; X = S, Se, Te) have attracted much attention in the last few decades because of observation of exotic phases and phenomena such as superconductivity (SC), topological surface states (TSSs), type II Dirac fermions, helical spin texture, Rashba effect, 3D Dirac plasmons, metal–insulator transitions, charge density waves (CDW)

By means of the Monte Carlo method, a numerical study of the vortex system in a high-temperature superconductor under the impact of pulses of magnetic field has been conducted. Various shapes and amplitudes of pulses have been considered. Samples with random and regular distributions of three different numbers of defects have been compared from the viewpoint of efficiency of flux trapping. The low-temperature

We have studied the nearest neighbor Heisenberg model with added Dzyaloshinskii–Moriya interaction using Schwinger boson mean-field theory considering the in-plane component as well as out-of-plane component. Motivated by the experimental result of vesignieite that the ground state is in a Q = 0 long-range order state, we first looked at the classical ground state of the model and considered the mean-field