THEORY FOR THE (1X1) RUMPLED RELAXATIONS AT TIC(001) AND TAC(001) SURFACES

Authors
TAN KE HORSFIELD AP MANH DN PETTIFOR DG SUTTON AP
Citation
Ke. Tan et al., THEORY FOR THE (1X1) RUMPLED RELAXATIONS AT TIC(001) AND TAC(001) SURFACES, Physical review letters, 76(1), 1996, pp. 90-93
Citations number
14
Categorie Soggetti
Physics
Journal title
Physical review letters → ACNP
ISSN journal
00319007
Volume
76
Issue
1
Year of publication
1996
Pages
90 - 93
Database
ISI
SICI code
0031-9007(1996)76:1<90:TFT(RR>2.0.ZU;2-B
Abstract
A simple d-p tight binding model is proposed for the transition metal monocarbides. We show that it reproduces the observed crystal structur es and (100) surface relaxations. In particular, the model demonstrate s that the reversal in the surface relaxations between TiC(100) and Ta C(100) is driven by the d-p band filling, and that the reversal requir es the d-d interactions between second neighbor metal atoms.