Electronic structures and phase transitions of selenium under high pressure with FLAPW method

被引：0

作者：

Geshi, M ^{[1
]}

Oda, T ^{[1
]}

Hiwatari, Y ^{[1
]}

机构：

[1] Kanazawa Univ, Dept Computat Sci, Kanazawa, Ishikawa 9201192, Japan

来源：

PROGRESS OF THEORETICAL PHYSICS SUPPLEMENT | 2000年 / 138期

关键词：

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have performed first-principles electronic structure calculations for high pressured selenium with FLAPW method based on both an LDA and a GGA. The values of the second nearest neighbor distance of a beta-Po type structure and transition pressure from the beta-Po type to a bce structure using the GGA are in better agreement with experimental ones than those using the LDA.

引用

页码：249 / 250

页数：2

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