High pressure studies of sodium and silver halides

Abstract

We have investigated the structural phase transitions in sodium and silver halides theoretically under high compressions by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. Our results confirm the recent high pressure experimental observations of crystallographic phase transformations in sodium halides (Leger et al. (1998) J. Phys.: Condens. Matter, 10, 4201) and silver halides (Hull and Keen (1999) Phys. Rev., B59, 750. The calculated transition pressures agree with the experimental data.