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 http://dx.doi.org/10.1209/0295-5075/84/56001
Published online 02 December 2008
EPL, 84 (2008) 56001
DOI: 10.1209/0295-5075/84/56001

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

M. 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

mdurandurdu@utep.edu

received 11 September 2008; accepted in final form 23 October 2008; published December 2008
published online 2 December 2008

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\,\bar{4}\,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.

PACS
64.70.K- - Solid-solid transitions.
62.50.-p - High-pressure effects in solids and liquids.

© EPLA 2008