Surface relaxation of the (10(1)over-bar-0) face of wurtzite CdS

被引：14

作者：

Rantala, TT ^{[1
]}

Rantala, TS ^{[1
]}

Lantto, V ^{[1
]}

Vaara, J ^{[1
]}

机构：

[1] UNIV OULU, MICROELECT & MAT PHYS LABS, FIN-90570 OULU, FINLAND

来源：

SURFACE SCIENCE | 1996年 / 352卷

基金：

芬兰科学院;

关键词：

cadmium sulphide; density-functional calculation; semiconducting surfaces; single crystal surfaces; surface electronic phenomena; surface relaxation and reconstruction;

D O I：

10.1016/0039-6028(95)01094-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atomic geometry and electronic density of states of the wurtzite CdS (10 (1) over bar 0) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other published calculations.

引用

页码：77 / 82

页数：6

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