| Issue |
EPL
Volume 84, Number 5, December 2008
|
|
|---|---|---|
| Article Number | 56001 | |
| Number of page(s) | 4 | |
| Section | Condensed Matter: Structural, Mechanical and Thermal Properties | |
| DOI | https://doi.org/10.1209/0295-5075/84/56001 | |
| Published online | 02 December 2008 | |
An ab initio constant-pressure study of pressure-induced phase transition of MgSe
1
Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
2
Department of Physics, University of Texas at El Paso - El Paso, TX 79968, USA
Corresponding author: mdurandurdu@utep.edu
Received:
11
September
2008
Accepted:
23
October
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.
PACS: 64.70.K- – Solid-solid transitions / 62.50.-p – High-pressure effects in solids and liquids
© EPLA, 2008
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