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 F3m. 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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