Anomalous behavior of the semiconducting gap in WO3 from first-principles calculations

被引：133
作者：
de Wijs, GA
de Boer, PK
de Groot, RA
Kresse, G
机构：
[1] Fac Sci, Mat Res Inst, NL-6525 ED Nijmegen, Netherlands
[2] Vienna Tech Univ, Inst Theoret Phys, A-1040 Vienna, Austria
来源：
PHYSICAL REVIEW B | 1999年 / 59卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.59.2684
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Several crystal structures of tungsten trioxide have been studied with a first-principles pseudopotential method. The electronic band gap increases significantly with the distortion of the octahedra that are the building blocks of the various crystal structures. Moreover, the tilting of the octahedra in the more complex structures leads to a strong increase of the gap upon compression. [S0163-1829(99)04104-1].
引用
收藏
页码：2684 / 2693
页数：10
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