An ab initio constant-pressure study of pressure-induced phase transition of MgSe


Oezduran M., Durandurdu M.

EPL, vol.84, no.5, 2008 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 84 Issue: 5
  • Publication Date: 2008
  • Doi Number: 10.1209/0295-5075/84/56001
  • Title of Journal : EPL

Abstract

We study the pressure-induced phase transition of MgSe using a constant-pressure ab initio technique and. find that the rocksalt-structured MgSe transforms into a FeSi-type structure. Furthermore, we. find that this phase transformation is based on a cubic intermediate state with space group of F (4) over bar 3m. The rocksalt-to-FeSi-type phase transition is also studied using total-energy calculations. Our transition pressure and bulk properties are in good agreement with the available experimental and theoretical results. Copyright (C) EPLA, 2008