Solid-state phase transformation is an intriguing phenomenon in crystalline or noncrystalline
solids due to the distinct physical and chemical properties that can be obtained and modified …

In recent years, the fabrication of nanomaterials and exploration of their properties have
attracted the attention of all branches of science, such as physics, chemistry, biology, and …

This article reviews continuum-based variational formulations for describing the elastic–
plastic deformation of anisotropic heterogeneous crystalline matter. These approaches …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

First-principles calculations have evolved from mere aids in explaining and supporting
experiments to powerful tools for predicting new materials and their properties. In the first …

The role of computer graphics in different aspects of simulating matter on the atomic scale is
discussed. The computer graphics is useful in specifying and examining chemical structures …

Zinc oxide, a wide-band-gap semiconductor with many technological applications, typically
exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first …

As a much-enriched supplement to the previous review paper entitled the “Effective work
functions for ionic and electronic emissions from mono-and polycrystalline surfaces”[Prog …

Coded within Wien2K, we carry out DFT-based calculations for investigations of the
structural, elastic, optoelectronic, and thermoelectric properties of BaXF3 (X= Co, Ir) fluoro …

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to
density-functional theory total-energy calculations for a multitude of elements throughout the …