Ab initio calculations of the BaTiO3 (100) and (110) surfaces
| Autor(en): | Eglitis, R. I. Borstel, G. Heifets, E. Piskunov, S. Kotomin, E. |
Stichwörter: | 1ST-PRINCIPLES CALCULATIONS; ab initio calculations; ATOMISTIC SIMULATION; B3PW method; BaTiO3; BULK; COMPUTATIONS; Materials Science; Materials Science, Ceramics; PBTIO3; RELAXATION; SRTIO3(001) SURFACE; SRTIO3(100) SURFACE; surface energies; surface relaxation | Erscheinungsdatum: | 2006 | Herausgeber: | SPRINGER | Journal: | JOURNAL OF ELECTROCERAMICS | Volumen: | 16 | Ausgabe: | 4 | Startseite: | 289 | Seitenende: | 292 | Zusammenfassung: | We present and discuss the results of calculations of BaTiO3 (100) surface relaxation and surface rumpling with two different terminations (BaO and TiO2) and BaTiO3 (110) surface relaxation with three different terminations (Ba, TiO and O). These are based on a hybrid B3PW exchange-correlation technique. The O-terminated A-type BaTiO3 (110) surface has a surface energy close to that for the (100), which indicates that both (110) and (100) BaTiO3 surfaces can exist simultaneously in perovskite ceramics. |
Beschreibung: | 3rd International Conference on Materials for Advanced Technologies (ICMAT-2005)/9th International Conference on Advanced Materials (ICAM 2005), Singapore, SINGAPORE, JUL 03-08, 2005 |
ISSN: | 13853449 | DOI: | 10.1007/s10832-006-9866-4 |
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