相关论文: Amorphous indium phosphide from first principles

We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid state materials. MnPt5P, a new derivative of the rare-earth-free ferromagnetic MnPt5As, was discovered and is presented in this work. MnPt5P…

(abridged) We present results of the disorder-induced metal-insulator-transition (MIT) in three-dimensional amorphous indium-oxide films. The amorphous version studied here differs from the one reported earlier [PRB 46, 10917 (1992)] in…

Disorder and homogeneity are two concepts that refer to spatial variation of the system potential. In condensed-matter systems disorder is typically divided into two types; those with local parameters varying from site to site (diagonal…

The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through…

A phase-field model for dealing with dynamic instabilities in membranes is presented. We use it to study curvature-driven pearling instability in vesicles induced by the anchorage of amphiphilic polymers on the membrane. Within this model,…

First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…

First-principles molecular dynamics is employed to describe the atomic structure of amorphous SiN, a non-stoichiometric compound belonging to the Si$_x$N$_{y}$ family. To produce the amorphous state via the cooling of the liquid, both the…

We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…

We studied the crystal structure and spin state of MnP under high pressure with synchrotron X-ray diffraction and X-ray emission spectroscopy. MnP has an exceedingly strong anisotropy in compressibility, with the primary compressible…

New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…

Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…

A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…

The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…

Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…

Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…

Dimerized valence bond solids appear naturally in spin-1/2 systems on bipartite lattices, with the geometric frustrations playing a key role both in their stability and the eventual `melting' due to quantum fluctuations. Here, we ask the…

This is the first paper of a series of three, reporting on numerical simulation studies of geometric and mechanical properties of static assemblies of spherical beads under an isotropic pressure. Frictionless systems assemble in the unique…