AB-INITIO CALCULATION OF THE PROPERTIES OF THE GD(0001) SURFACE

Authors
BYLANDER DM KLEINMAN L
Citation
Dm. Bylander et L. Kleinman, AB-INITIO CALCULATION OF THE PROPERTIES OF THE GD(0001) SURFACE, Physical review. B, Condensed matter, 50(7), 1994, pp. 4996-4999
Citations number
31
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
50
Issue
7
Year of publication
1994
Pages
4996 - 4999
Database
ISI
SICI code
0163-1829(1994)50:7<4996:ACOTPO>2.0.ZU;2-H
Abstract
A previous ab initio calculation of the Gd(0001) surface found that th e surface plane relaxed outward by 6.3% and is antiferromagnetically o riented with respect to the bulk magnetization. Experiment shows it re laxes inward by 3.5% and is either ferromagnetic or canted with in-pla ne component ferromagnetic with respect to the bulk. After correcting errors inherent in the local-spin-density approximation for exchange a nd correlation we find that the surface is ferromagnetically oriented and that it relaxes inward by 3.38%.