FULL-POTENTIAL LMTO CALCULATIONS FOR ATOMIC RELAXATIONS AT SEMICONDUCTOR-SEMICONDUCTOR INTERFACES

被引：73

作者：

METHFESSEL, M

SCHEFFLER, M

机构：

[1] Fritz-Haber-Institut der Max-Planck-Gesellschaft, W-1000 Berlin 33

来源：

PHYSICA B | 1991年 / 172卷 / 1-2期

关键词：

D O I：

10.1016/0921-4526(91)90429-I

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Using the recently developed full-potential linear muffin-tin orbital method, we have performed self-consistent electronic structure calculations for two semiconductor-semiconductor interfaces. After a description of the method, results are presented for the atomic relaxations and their effect on the valence-band offset for two cases: the ZnS/ZnSe (001) interface (which has a lattice mismatch of 4.7%) and the ZnTe/GaSb (110) interface (which is lattice matched but combines a II-VI with a III-V semiconductor).

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页码：175 / 183

页数：9

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