An ab initio constant-pressure study of pressure-induced phase transition of MgSe
EPL, cilt.84, sa.5, 2008 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 84 Sayı: 5
- Basım Tarihi: 2008
- Doi Numarası: 10.1209/0295-5075/84/56001
- Dergi Adı: EPL
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
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 (4) over bar 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. Copyright (C) EPLA, 2008