Ab initio simulation of the rhombohedral-to-simple-cubic transition in arsenic
PHYSICAL REVIEW B, cilt.72, sa.7, 2005 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 72 Sayı: 7
- Basım Tarihi: 2005
- Doi Numarası: 10.1103/physrevb.72.073208
- Dergi Adı: PHYSICAL REVIEW B
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
The pressure-induced phase transition of arsenic is investigated using an ab initio constant-pressure relaxation technique. A transition from the rhombohedral structure to a simple cubic structure is successfully reproduced through the simulation. The transition is found to be accompanied by a volume reduction of 3.2%.