Structural phase transition of germanium under uniaxial stress: An ab initio study
PHYSICAL REVIEW B, cilt.71, sa.5, 2005 (SCI-Expanded)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 71 Sayı: 5
- Basım Tarihi: 2005
- Doi Numarası: 10.1103/physrevb.71.054112
- Dergi Adı: PHYSICAL REVIEW B
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Abdullah Gül Üniversitesi Adresli: Hayır
Özet
An ab initio-constant pressure technique is applied to study the pressure-induced phase transition of germanium under uniaxial and hydrostatic stresses. The method successfully reproduces a first order phase transition from the diamond structure to a beta-Sn structure with the application of hydrostatic pressure. The simulations reveal that the uniaxially compressed germanium also undergoes similar phase transition via an intermediate state having a space group of I4(1)/amd. The transition pressure is significantly lowered for the uniaxial case, and the physical origin of which is associated with bond bending. The computed Poisson ratio of germanium agrees with experiments.