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 …

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 …

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 …

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 …

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 …

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 …

Hydrogen strongly affects the electronic and structural properties of many materials. It can
bind to defects or to other impurities, often eliminating their electrical activity: this effect of …

We present a new general formalism for investigating the second-order optical response of
solids, and illustrate it by deriving expressions for the second-order susceptibility tensor χ 2 …

Most theoretical calculations for point defects employ the supercell approach. The supercell
consists of a few dozen or 100 atoms of the bulk material with a single defect, and is subject …