The generalization from empirically determined screened pseudopotentials to self-
consistently screened ab initio pseudopotentials had led to widespread use of the method in …

The literature on vibrational thermodynamics of materials is reviewed. The emphasis is on
metals and alloys, especially on the progress over the last decade in understanding …

First-principles prediction of lattice thermal conductivity κ L of strongly anharmonic crystals is
a long-standing challenge in solid-state physics. Making use of recent advances in …

Explicit formulas for the calculation of stress are presented based on the stress theorem and
the local-density-functional approximation. Norm-conserving pseudopotentials are applied …

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic
phonon spectra and therefore do not work in frequent and important situations where the …

The phonon dispersion has been measured on in situ–grown bcc titanium at 1020 C. A band
of low-frequency and strongly damped phonons extending along the Brillouin surface from T …

This book deals with the phenomenological theory of first-order structural phase transitions,
with a special emphasis on reconstructive transformations in which a group-subgroup …

Abstract Body-centered tetragonal La 2 CuO 4 is shown to have its electronic structure and
properties dominated by the layered in-plane Cu-3d–O-2p interactions. A strong Fermi …

All-electron and pseudopotential formulations for atomic forces in the linear-augmented-
plane-wave (LAPW) method within the local-density approximation are presented. Due to …

The phonon dispersion of the high-temperature bcc phase of Zr has been measured at
several temperatures. The longitudinal L 2/3 (1, 1, 1) mode and the transverse T 1 1/2 (1, 1 …