锗R8相结构的压力效应及电子性质

吕梦雅; 陈洲文; 王文魁; 刘日平

doi:10.11858/gywlxb.2006.03.012

锗R8相结构的压力效应及电子性质

doi: 10.11858/gywlxb.2006.03.012

1.
燕山大学亚稳材料制备技术与科学重点实验室，河北秦皇岛 066004；
2.
燕山大学信息科学与工程学院，河北秦皇岛 066004

详细信息

通讯作者:
刘日平

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出版历程
- 收稿日期: 2005-06-30
- 修回日期: 2005-10-22
- 发布日期: 2006-09-05

Pressure Effect on Geometric Structure of Ge R8 Phase and Its Electronic Properties

1.
Key Laboratory of Metastable Materials Science & Technology, Yanshan University, Qinhuangdao 066004, China;
2.
College of Information Science and Engineering, Yanshan University, Qinhuangdao 066004, China

More Information

Corresponding author: LIU Ri-Ping

摘要

摘要: 使用第一性原理方法研究了锗R8相在压力下的电子结构。计算基于平面波基组，使用模守恒赝势和局域密度近似。对锗R8相结构参数的压力依赖性也进行了研究，包括晶格常数、伞状角、原子位置参数随压力的变化情况。计算得到的R8相的能带结构表明，锗R8相属于半金属相。对总的态密度和分波态密度进行了分析，并考虑了轨道分布情况，态密度呈现出带边的锐化。同时得到锗R8相的两种不同键的键长随压力的变化情况，并分析了这种变化的起因。
- R8相 /
- 第一性原理方法 /
- 电子结构
Abstract: The electronic structure of Ge R8 phase has been investigated by first-principles method based on plane-wave basis, using norm-conserving pseudopotential and local density approximation. The dependence of structural parameters including lattice constants, rhombohedral angle, and atomic coordinates on pressure was also studied. The computed energy band-structure indicates that Ge R8 phase is a semimetal. Analysis of the total density of states and partial density of states shows a sharpening of valence-band edge, and the distribution of orbits was considered. At the same time, the variation of two different bond lengths was given along pressure which decreases with the increase of pressure; the underlying mechanism is also discussed.
- R8 phase /
- first-principles method /
- electronic structure

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参考文献(8)

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