ABINITIO BAND-STRUCTURE CALCULATIONS FOR ALKALINE-EARTH OXIDES AND SULFIDES

被引：152

作者：

PANDEY, R

JAFFE, JE

KUNZ, AB

机构：

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

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.43.9228

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure of the oxides and sulfides of Mg, Ca, and Sr is computed with use of the self-consistent Hartree-Fock method including correlation. Energy-band structure and density of states are presented and discussed in context with the available experimental and theoretical studies. Our results predict that these materials (except MgS) are direct-band-gap materials.

引用

页码：9228 / 9237

页数：10

共 31 条

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