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

Durandurdu M.

PHYSICAL REVIEW B, cilt.72, sa.7, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 72 Konu: 7
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1103/physrevb.72.073208
  • Dergi Adı: PHYSICAL REVIEW B

Özet

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%.