Ab initio simulation of the rhombohedral-to-simple-cubic transition in arsenic

Durandurdu M.

PHYSICAL REVIEW B, vol.72, no.7, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 72 Issue: 7
  • Publication Date: 2005
  • Doi Number: 10.1103/physrevb.72.073208
  • Title of Journal : PHYSICAL REVIEW B


The pressure-induced phase transition of arsenic is investigated using an ab initio constant-pressure relaxation technique. A transition from the rhombohedral structure to a simple cubic structure is successfully reproduced through the simulation. The transition is found to be accompanied by a volume reduction of 3.2%.