Computer simulations of defects in Perovskite KNbO3 crystals
| Autor(en): | Eglitis, RI Kotomin, EA Postnikov, AV Christensen, NE Korotin, MA Borstel, G |
Stichwörter: | ab initio and semi-empirical methods; atomic and electronic structure; CENTERS; ferroelectrics; FIRST-PRINCIPLES; HOLES; Materials Science; Materials Science, Multidisciplinary; ORBITALS; OXIDES; Physics; Physics, Condensed Matter; polarons; SEMIEMPIRICAL CALCULATIONS; vacancies | Erscheinungsdatum: | 1999 | Herausgeber: | GORDON BREACH SCI PUBL LTD | Enthalten in: | FERROELECTRICS | Band: | 229 | Ausgabe: | 1-4 | Startseite: | 69 | Seitenende: | 75 | Zusammenfassung: | An ab initio LMTO approach and semi-empirical quantum chemical INDO method have been used for supercell calculations of basic point defects - F-type centers and hole polarons bound to cation vacancy - in partly covalent perovskite KNbO3. We predict the existence of both one-site and two-site (molecular) polarons with close absorption energies (approximate to 1 eV). The relevant experimental data are discussed and interpreted. |
Beschreibung: | 2nd Asian Meeting on Ferroelectricity (AMF-2), SINGAPORE, SINGAPORE, DEC 07-11, 1998 |
ISSN: | 00150193 | DOI: | 10.1080/00150199908224320 |
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