RELAXATIONS OF TIO2-TERMINATED AND SRO-TERMINATED SRTIO3 (001)-SURFACES

Authors
LI ZQ ZHU JL WU CQ TANG Z KAWAZOE Y
Citation
Zq. Li et al., RELAXATIONS OF TIO2-TERMINATED AND SRO-TERMINATED SRTIO3 (001)-SURFACES, Physical review. B, Condensed matter, 58(12), 1998, pp. 8075-8078
Citations number
20
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
58
Issue
12
Year of publication
1998
Pages
8075 - 8078
Database
ISI
SICI code
0163-1829(1998)58:12<8075:ROTASS>2.0.ZU;2-F
Abstract
Surface relaxations and electronic structures of (001) surfaces of cub ic SrTiO3 have been studied by first-principles total-energy calculati ons with the generalized-gradient approximation. Both TiO2-terminated (surface-I) and SrO-terminated (surface-II) surfaces are investigated and the atomic configurations have been fully relaxed. We show that bo th surfaces show a first-layer buckling, with oxygen ions being pulled out of the surface and a relaxation of the interlayer distances. [S01 63-1829(93)07135-5].