Theoretical study of the vibrational modes and their pressure dependence in the pure clathrate-II silicon framework

被引：82

作者：

Dong, JJ ^{[1
]}

Sankey, OF

Kern, G

机构：

[1] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA

[2] Arizona State Univ, Mat Res Ctr, Tempe, AZ 85287 USA

[3] Inst Theoret Phys, A-1040 Vienna, Austria

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.60.950

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the vibrational properties of pure type-II silicon clathrate (Si-136) using first-principles electronic structure methods. The results of our calculations are consistent with recent Raman experiments. We explore the effects of pressure on its open framework and determine the equation of state and pressure dependence of the vibrational modes and the electronic hand gap. [S0163-1829(99) 11125-1].

引用

页码：950 / 958

页数：9

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