Orthorhombic intermediate phases for the wurtzite-to-rocksalt phase transformation of CdSe: An ab initio constant pressure study
CHEMICAL PHYSICS, cilt.369, ss.55-58, 2010 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 369
- Basım Tarihi: 2010
- Doi Numarası: 10.1016/j.chemphys.2010.02.019
- Dergi Adı: CHEMICAL PHYSICS
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.55-58
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
Pressure-induced phase transition of CdSe is studied using constant pressure ab initio molecular dynamic simulations. A phase transition from the wurtzite structure to a rocksalt structure is successfully observed through the simulations. Based on the constant pressure simulation's results, we propose a transformation mechanism having two orthorhombic intermediate phases within Cmc2(1) and Cmcm symmetries. (c) 2010 Elsevier B.V. All rights reserved.