Calculations of the atomic structure of the KNbO3 (110) surface

Authors
Heifets, E Kotomin, E Jacobs, PWM
Citation
E. Heifets et al., Calculations of the atomic structure of the KNbO3 (110) surface, THIN SOL FI, 374(1), 2000, pp. 64-69
Citations number
23
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
THIN SOLID FILMS
ISSN journal
00406090 → ACNP
Volume
374
Issue
1
Year of publication
2000
Pages
64 - 69
Database
ISI
SICI code
0040-6090(20001003)374:1<64:COTASO>2.0.ZU;2-0
Abstract
The O-terminated KNbO3 (110) surface is modeled using a semi-empirical shel l model and two different short-range interatomic potentials. We find this surface to be unstable with respect to a strong reconstruction and K-termin ation. This conclusion is confirmed by preliminary calculations using the a b initio linear combination of atomic orbitals (LCAO) formalism. (C) 2000 E lsevier Science S.A. All rights reserved.