Most metallic elements have a crystal structure that is either body-centered cubic (bcc), face-
centered close packed, or hexagonal close packed. If the bcc lattice is the …

The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and
Blöchl's projector augmented wave (PAW) method is derived. It is shown that the total …

The elasticity of materials is important for our understanding of processes ranging from brittle
failure, to flexure, to the propagation of elastic waves. Seismologically revealed structure of …

A theoretical formalism to calculate the single crystal elastic constants for orthorhombic
crystals from first principle calculations is described. This is applied for TiSi 2 and we …

The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe)
are computed as functions of pressure using the linearized augmented plane wave method …

We have investigated the magnetic and structural phase diagram of iron employing the full
potential linear augmented plane-wave method within the generalized gradient …

The equations for the lattice strains produced by nonhydrostatic compression are presented
for all seven crystal systems in a form convenient for analyzing x-ray diffraction data …

This textbook introduces modern techniques based on computer simulation to study
materials science. It starts from first principles calculations enabling to calculate the physical …

It is shown how ab initio techniques based on density functional theory can be used to
calculate the chemical potentials of the leading candidate impurity elements (S, O and Si) in …

The bulk properties of iron at the pressure and temperature conditions of Earth's core were
determined by a method that combines first-principles and classical molecular dynamic …