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

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