Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces
| Autor(en): | Eglitis, RI Piskunov, S Heifets, E Kotomin, EA Borstel, G |
Stichwörter: | 1ST-PRINCIPLES CALCULATIONS; ab initio calculations; BaTiO3; electronic structure; ELECTRONIC-STRUCTURE; Materials Science; Materials Science, Ceramics; PbTiO3; RELAXATION; single crystal surfaces; SrTiO3; surface relaxation | Erscheinungsdatum: | 2004 | Herausgeber: | ELSEVIER SCI LTD | Journal: | CERAMICS INTERNATIONAL | Volumen: | 30 | Ausgabe: | 7, SI | Startseite: | 1989 | Seitenende: | 1992 | Zusammenfassung: | The results of first-principles calculations of the two possible terminations of (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO) and PbTiO3 (PTO) perovskites are presented. Surface atomic structures and their electronic configurations have been calculated using ab initio density functional theory (DFT) combined with hybrid (B3PW) exchange-correlation technique. Our results are compared with previous quantum mechanical calculations and available experimental data. Surface relaxations and the electronic states near valence band gap are discussed in details for all three perovskites. (C) 2004 Elsevier Ltd and Techna Group S.r.l. All rights reserved. |
Beschreibung: | 3rd Asian Meeting on Electroceramics (AMEC-3), Singapore, SINGAPORE, DEC 07-11, 2003 |
ISSN: | 02728842 | DOI: | 10.1016/j.ceramint.2003.12.176 |
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