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

Oezduran M., Durandurdu M.

EPL, cilt.84, sa.5, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 84 Konu: 5
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1209/0295-5075/84/56001
  • Dergi Adı: EPL


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