ROLE OF D-ELECTRONS IN THE ZINCBLENDE SEMICONDUCTORS ZNS, ZNSE, AND ZNTE

被引：85

作者：

LEE, GD ^{[1
]}

LEE, MH ^{[1
]}

IHM, J ^{[1
]}

机构：

[1] SEOUL NATL UNIV, CTR THEORET PHYS, SEOUL 151742, SOUTH KOREA

来源：

PHYSICAL REVIEW B | 1995年 / 52卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.52.1459

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We perform ab initio pseudopotential total-energy calculations for ZnS, ZnSe, and ZnTe. Unlike in most previous calculations, we include Zn 3d orbitals (and, in case of ZnTe, Te 4d orbitals as well) as part of the valence states in order to study the behavior of the d electrons and their influence on energy levels. The results for the structural and electronic properties are in better agreement with experimental data than in the case where d electrons are considered as part of the core states. The role of the d electrons in determining the bonding strength of the material and the character of the states near the band gap is analyzed and discussed.

引用

页码：1459 / 1462

页数：4

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