Role of semicore d electrons in quasiparticle band-structure calculations

被引：106

作者：

Rohlfing, M ^{[1
]}

Kruger, P ^{[1
]}

Pollmann, J ^{[1
]}

机构：

[1] Univ Munster, Inst Theoret Phys Festkorperphys 2, D-48149 Munster, Germany

来源：

PHYSICAL REVIEW B | 1998年 / 57卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.57.6485

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have investigated the role of semicore d electrons in the calculation of quasiparticle band structures within the GW approximation for a number of elemental and compound semiconductors, as well as for a semimetal. The systems studied comprise Ge, GaN, ZnS, CdS, and alpha-Sn. Semicore d states are explicitly taken into account as valence states in our investigations. Overall, they have a strong influence on the band structure of the compounds, but not on that of the elemental semiconductor Cie or of the semimetal alpha-Sn. Nevertheless, there is a distinct influence on the Ge band structure to be noted, as well, in that the gap changes from direct to indirect by the inclusion of the semicore d states. Our band-structure results are in very gratifying agreement with available experimental data.

引用

页码：6485 / 6492

页数：8

共 49 条

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