相关论文: Development of an interatomic potential for phosph…

Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…

Black phosphorus is a monoatomic semiconducting layered material that degrades exothermically in the presence of light and ambient contaminants. Its degradation dynamics remain largely unknown. Even before degradation, local-probe studies…

By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…

Modeling of radiation-enhanced diffusion of boron and phosphorus atoms during irradiation of silicon substrates respectively with high- and low-energy protons was carried out. The results obtained confirm the previously arrived conclusion…

Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…

Interchange drive and cross-field transport of density filaments in quasi-neutral inhomogeneously magnetized electron-positron plasmas is shown to be strongly reduced by the presence of minority ions. Two mechanisms are identified for the…

Density functional theory was applied to study influence of the isolated impurity located on the regular site of the alpha-Fe crystal on the charge and spin density (hyperfine interactions) on the iron nucleus. Calculations were performed…

We compute the transmission of an electron through an impurity in polyacene. An analytical expression for the transmission coefficient is found. For simplicity the disorder is confined to a single unit cell, but the generalization to…

A novel modification of the Tersoff potential for Si is presented. The modification improves the transferability of the Tersoff potential for liquid states without the change of original parameters and with no alteration of bulk properties.…

In conventional s-wave superconductors, only magnetic impurities exhibit impurity bound states, whereas for an s+- order parameter they can occur for both magnetic and non-magnetic impurities. Impurity bound states in superconductors can…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…

Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…

Black phosphorus presents a very anisotropic crystal structure, making it a potential candidate for hyperbolic plasmonics, characterized by a permittivity tensor where one of the principal components is metallic and the other dielectric.…

Modeling of the phosphorus radiation-enhanced diffusion in the course of implantation of high-energy protons into an elevated-temperature silicon substrate and during its treatment in a hydrogen-containing plasma with addition of a…

This work deals with systems of two real scalar fields coupled to impurity functions, meant to model inhomogeneities often encountered in real physical applications. We investigate the theoretical properties of these systems and some of the…

Systematic engineering of atomic-scale low-dimensional defects in two-dimensional nanomaterials is a promising way to modulate the electronic properties of these nanomaterials. Defects at interfaces such as grain boundaries and line defects…

Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…

Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…

To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…