Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations
| Autor(en): | Heifets, E Kotomin, EA |
Stichwörter: | AB-INITIO; atomistic simulation; COMPUTER-SIMULATION; INTERFACES; Materials Science; Materials Science, Coatings & Films; Materials Science, Multidisciplinary; OXIDES; Physics; Physics, Applied; Physics, Condensed Matter; SCANNING-TUNNELING-MICROSCOPY; SPECTROSCOPY; surface and interface states; TITANATE | Erscheinungsdatum: | 2000 | Herausgeber: | ELSEVIER SCIENCE SA | Journal: | THIN SOLID FILMS | Volumen: | 358 | Ausgabe: | 1-2 | Startseite: | 1 | Seitenende: | 5 | Zusammenfassung: | The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near- surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces. (C) 2000 Elsevier Science S.A. All rights reserved. |
ISSN: | 00406090 | DOI: | 10.1016/S0040-6090(99)00686-0 |
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