SURFACE RELAXATION OF THE (10(1)OVER-BAR-0) FACE OF WURTZITE CDS

Authors
RANTALA TT RANTALA TS LANTTO V VAARA J
Citation
Tt. Rantala et al., SURFACE RELAXATION OF THE (10(1)OVER-BAR-0) FACE OF WURTZITE CDS, Surface science, 352, 1996, pp. 77-82
Citations number
22
Categorie Soggetti
Chemistry Physical
Journal title
Surface science → ACNP
ISSN journal
00396028
Volume
352
Year of publication
1996
Pages
77 - 82
Database
ISI
SICI code
0039-6028(1996)352:<77:SROT(F>2.0.ZU;2-S
Abstract
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 met hods leading to similar results. Surface relaxation is found to be str ong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other publish ed calculations.