First-order pressure-induced polyamorphism in germanium

被引：67

作者：

Durandurdu, M ^{[1
]}

Drabold, DA

机构：

[1] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA

[2] Ohio Univ, Condensed Matter & Surface Sci Program, Athens, OH 45701 USA

来源：

PHYSICAL REVIEW B | 2002年 / 66卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.66.041201

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We report on the pressure-induced phase transition in amorphous Germanium (a-Ge) using an ab initio constant pressure-relaxation simulation. a-Ge exhibits a first-order polyamorphic phase transition at 12.75 GPa with a discontinuous volume change of similar to19%. The transition pressure is also calculated from the Gibbs free-energy curves, and it is found that the transition occurs at 5.2 GPa in agreement, with the experimental result of 6 GPa. The pressure-induced delocalization of electronic and vibrational states is obtained.

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页码：412011 / 412014

页数：4

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