Computer simulations of defects in Perovskite KNbO3 crystals

Authors
Eglitis, RI Kotomin, EA Postnikov, AV Christensen, NE Korotin, MA Borstel, G
Citation
Ri. Eglitis et al., Computer simulations of defects in Perovskite KNbO3 crystals, FERROELECTR, 229(1-4), 1999, pp. 69-75
Citations number
15
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
FERROELECTRICS
ISSN journal
00150193 → ACNP
Volume
229
Issue
1-4
Year of publication
1999
Pages
69 - 75
Database
ISI
SICI code
0015-0193(1999)229:1-4<69:CSODIP>2.0.ZU;2-T
Abstract
An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type c enters and hole polarons bound to cation vacancy - in partly covalent perov skite KNbO3. We predict the existence of both one-site and two-site (molecu lar) polarons with close absorption energies (approximate to 1 eV). The rel evant experimental data are discussed and interpreted.