A theoretical study is performed on the relation between magnetic properties and lattice structures, that is, lattice constants and local atom displacement, for rhombhedral (rh-) Y2Fe17 compounds. We use real-space full-orbital tight-binding formalism to calculate electronic states. Magnetic anisotropy (MA) is calculated with high numerical accuracy by adopting a second-order perturbation for spin-orbit

Ga2O3 is emerging as an excellent potential semiconductor for high power and optoelectronic devices. However, the successful development of Ga2O3 in a wide range of applications requires a full understanding of the role and nature of its point and extended defects. In this work, high quality epitaxial Ga2O3 films were grown on sapphire substrates by metal-organic chemical vapor deposition and fully

The heterostructures composed of an ultrathin ferromagnetic metal (FM) and a material hosting strong spin-orbit (SO) coupling are the principal resource for SO torque and spin-to-charge conversion nonequilibrium effects in spintronics. The key quantity in theoretical description of these effects is {}, which can appear on any monolayer of the heterostructure through which the current is flowing while

Coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during coarsening, we compare the morphologies resulting from two different coarsening mechanisms, surface and bulk diffusion. We perform phase-field simulations of coarsening

We report on the electric field response of 180nanodomain walls in BaTiO3 using in situ electrical biasing in transmission electron microscopy (TEM). The sample is biased on a micro-device designed for reliable testing whose key attributes are confirmed by finite element calculations. The presence of weakly charged zig-zag domain walls at room temperature is attributed to the geometric confinement

Magnesium has a different crystal structure from its dihydride with hydrogenation leading to a phase transition from the hexagonal closely packed Mg into a tetragonal $−MgH_{2}$ rutile type structure. Such materials exhibit complex hydrogen uptake and release kinetics because hydrogen diffusivities significantly change when the crystal structure changes. To provide a foundational understanding of (de)hydrogenation

We report an atomistic investigation, based on density functional theory calculations within the D3 van der Waals correction, of the adsorption properties of , , , , , , , and on the semiconductor monolayer surface. Except for and molecules, the adsorption energies are from () up to () with the molecule-surface distances larger than for all molecules, and hence, minor effects were observed on the surface

Ionic control of magnetic properties, dubbed magneto-ionics, has gained much attention in recent years due to the sizable effects that can be induced by electrically-controlled ion motion. Here we assess the mechanism by which hydrogen affects magnetic anisotropy in representative ferro- magnetic/heavy metal layers, namely Co/Pd films, widely used in spintronics. First-principles calculations demonstrate

In recent decades, the development of novel light-weight and high-strength Al-based metal materials, including amorphous alloy and amorphous/nanocrystalline dual-phase alloy, is confronting great challenges. The main reason is that many abnormal phenomena in the preparation of these materials cannot be fully understood and scientifically described, which leads to a large degree of blindness from the

We report transport measurements of strained InAs/InxGa1−xSb composite quantum wells (CQWs) in the quantum spin Hall phase, focusing on the control of the energy gap through structural parameters and an external electric field. For highly strained CQWs with x=0.4, we obtain a gap of 35 meV, an order of magnitude larger than that reported for binary InAs/GaSb CQWs. Using a dual-gate configuration, we

In order to shed a new light on the complex microstructural evolution in the Ti-Al-Mo system, we employ ab initio calculations to study bcc-fcc structural transformations of ordered o-TiAl(+Mo) and disordered -TiAl(+Mo) to ordered -TiAl(+Mo) and hypothetically assumed disordered disTiAl(+Mo) alloys, respectively. In particular, tetragonal (Bain’s path) and trigonal transformations are combined with

The solid solution BaCo1−xNixS2 exhibits an insulator-to-metal transition close to x=0.21. Questions of whether this transition is coupled with structural changes remain open. Here we follow the structural evolution as a function of the Ni content x using synchrotron powder X-ray diffraction and pair distribution function analyses, to reveal significant basal sulfide anion displacements occurring preferentially

Polarization, esp. of ferroelectrics, is conventionally described by ion distortions or ion positions, e.g. by Born effective charges, because of the complete entanglement of electron polarization with that of ions. We show that such description, which we call Born polarization, breaks partially down in the presence of field, owing to the incomplete entanglement of electron polarization with that of

In this work, ferroelastic domain walls inside BaTiO3 (BTO) tetragonal nanocrystals are distinguished by Bragg peak position and studied with Bragg coherent X-ray diffraction imaging (BCDI). Convergence-related features of the BCDI method for strongly phased objects are reported. A ferroelastic domain wall inside a BTO crystal has been tracked and imaged across the tetragonal-cubic phase transition

Single crystal β-V2PO5 was synthesized by chemical vapor transport method and characterized by transport, thermodynamic, neutron diffraction, nuclear magnetic resonance measurements and first principles calculation. It was shown to be a semiconductor with a band gap of 0.48 eV, undergoing a charge ordering (unusual V2+ and V3+) phase transition accompanied by a tetragonal to monoclinic structural distortion

While binary RE2In, where RE = rare-earth, have been reported a few decades ago, recent investigations revealed intriguing new physical insights. For instance, the discovery of a nearly ideal first-order ferromagnetic transition in Eu2In calls for further exploration of structures and properties of RE2In, in particular for the least documented RE = Eu and Yb cases. Here, we investigate Eu2−xYbxIn pseudo-binaries

We have studied the effects of electrical current pulses on skyrmion nucleation in a series of Pt/Co/Ni-based multilayers. Transmission X-ray microscopy reveals that by applying electrical current pulses of duration and current density on the order of 50 s and 10^09-10 A/m^2, respectively, in an applied perpendicular magnetic field of 50 mT, stripe-to-skyrmion transformations are attained. The skyrmions

We develop a set of machine-learning interatomic potentials for elemental V, Nb, Mo, Ta, and W using the Gaussian approximation potential framework. The potentials show good accuracy and transferability for elastic, thermal, liquid, defect, and surface properties. All potentials are augmented with accurate repulsive potentials, making them applicable to radiation damage simulations involving high-energy

The synthesis and single crystal growth of a novel rare-earth high entropy oxide (Yb0.2Tb0.2Gd0.2Dy0.2 Er0.2)2Ti2O7 in the cubic pyrochlore phase Fd3−m has been achieved using solid-state reaction and optical floating zone growth techniques. X-ray diffraction and a structure refinement analysis confirm a single-phase pyrochlore structure and lattice parameter of $a $= 10.1152(3) {}. Additional characterization

We report a systematic study on the growth conditions of Sn1−xInxTe thin films by molecular beam epitaxy for maximization of superconducting transition temperature Tc. Careful tuning of the flux ratios of Sn, In, and Te enables us to find an optimum condition for substituting rich In content (x=0.66) into Sn site in a single phase of Sn1−xInxTe beyond the bulk solubility limit at ambient pressure (x=0

Interatomic potentials are essential for studying fundamental mechanisms of deformation and failure in metals and alloys because the relevant defects (dislocations, cracks, etc.) are far above the scales accessible to first-principles studies. Existing potentials for non-fcc metals and nearly all alloys are, however, not sufficiently quantitative for many crucial phenomena. Here, machine learning in

We report on the orientation and morphology of solid-state dewetting holes obtained from a kinetic Monte Carlo model with nearest neighbor and next nearest neighbor interactions on a cubic lattice. The morphologies found in simulations share strong similarities with those of diffusion-limited crystal growth: we find compact shapes, isotropic and anisotropic seaweed shapes, and dendritic shapes. Some

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during early-stage nucleation and growth. Atomistic modeling using interatomic potentials is a desirable tool for understanding the detailed phenomena

Understanding the formation of twins and new grains (NGs) in B2 austenite NiTi alloys under shock loading is of significance and importance for its science insights and engineering applications. However, the formation of {112} twin in austenite phase under shock loading is still controversial, and the NGs evolution under shock loading is unclear. {The EBSD characterizations and XRD analyses of the

Stress annealing (SA) induced magnetic anisotropy is known in iron, nickel and cobaltbased ferromagnetic metallic glass ribbons and it has already been used in commercial processes. Uniaxial elastic strain is introduced by SA and is quenched into the ribbons even after cooling and removing the external stress. The release of the uniaxial quenched strains is clearly observed as an anomaly in the linear

The Recent development of halide double perovskites A2M+M3+X6 has attracted attention as potential lead-free perovskites solar cell absorbers. Here, the stability, electronic, and optical properties of the lead-free inorganic-organic hybrid double perovskites (CH3NH3)2InBiX6 (X = halogen) are studied based on density functional theory. By investigating the thermodynamic stability against decomposition

The morphological and electronic properties of isolated and monolayer phases of carboxyl- and amine-functionalized carboranethiols on unreconstructed Au(111) were determined using density functional theory calculations including van der Waals interactions. The groups are effective in the assembly of pristine adlayers on gold and also offer functionality when exposed at the SAM-environment interface

An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first-principle and on their usage in a phonon quantum transport

Ferroelectric BaTiO3 thin films grown on NdScO3 substrates show low misfit strain (~0.05 domain structure near 50 C. We utilize X-ray photon correlation spectroscopy (XPCS) to characterize the thermal fluctuations in such a low-strain system providing a direct comparison between second and first order phase transformations. The a/b to a/c domain transformation is accompanied by a decrease in correlation

Precipitation in Mg-Zn alloys from a supersaturated solid solution was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0

We performed ab initio density functional theory simulations of 12⟨111⟩ interstitial dislocation loops, closed and open vacancy loops, ⟨100⟩ interstitial loops and voids in tungsten, using simulation cells involving from 2000 to 2700 atoms. The size of the loops transcends the microscopic scale and reaches the mesoscopic scale where asymptotic elasticity treatment applies. Comparing the formation energies