An ab initio constant-pressure study of pressure-induced phase transition of MgSeM. Özduran1 and M. Durandurdu1, 2
1 Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
2 Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA
received 11 September 2008; accepted in final form 23 October 2008; published December 2008
published online 2 December 2008
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 . 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.
64.70.K- - Solid-solid transitions.
62.50.-p - High-pressure effects in solids and liquids.
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