CORRELATED HARTREE-FOCK ELECTRONIC-STRUCTURE OF ZNO AND ZNS

被引：14

作者：

JAFFE, JE

PANDEY, R

KUNZ, AB

机构：

[1] Department of Physics, Michigan Technological University, Houghton

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1991年 / 52卷 / 06期

关键词：

HARTREE-FOCK; CORRELATION; BAND STRUCTURE; ZNO; ZNS; P-D HYBRIDIZATION; BAND GAP ANOMALY;

D O I：

10.1016/0022-3697(91)90073-9

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The band structures of ZnO and ZnS have been calculated by an all-electron Hartree-Fock method including correlation corrections. The goal is to evaluate the applicability to polar semiconductors of this highly efficient computational method, which was originally designed for closed-shell ionic systems, and to study the role of Zn 3d-band states in the electronic and optical properties of these materials. Comparison is made to the results of other calculations and to optical and photoemission data.

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页码：755 / 760

页数：6

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