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

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Published 2 December 2008 Europhysics Letters Association
, , Citation M. Özduran and M. Durandurdu 2008 EPL 84 56001 DOI 10.1209/0295-5075/84/56001

0295-5075/84/5/56001

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 Fbar 43m. 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.

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10.1209/0295-5075/84/56001