Structural phase transition of germanium under uniaxial stress: An ab initio study
2005; American Physical Society; Volume: 71; Issue: 5 Linguagem: Inglês
10.1103/physrevb.71.054112
ISSN1550-235X
Autores Tópico(s)Diamond and Carbon-based Materials Research
ResumoAn 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 $\ensuremath{\beta}$-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 $I{4}_{1}∕\mathit{amd}$. 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.
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