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Tetot, R., Hallil, A., Creuze, J. & Braems, I. (2008) Tight-binding variable-charge model for insulating oxides: Application to TiO(2) and ZrO(2) polymorphs. EPL, 83 40001.
Added by: Richard Baschera (2016-10-21 13:38:38) Last edited by: Richard Baschera (2016-10-21 13:57:23) |
| Type de référence: Article DOI: 10.1209/0295-5075/83/40001 Numéro d'identification (ISBN etc.): 0295-5075 Clé BibTeX: Tetot2008 Voir tous les détails bibliographiques  |
Catégories: HORSIMN Mots-clés: atomistic simulation, elastic-constants, high-pressure, moduli, powder diffraction, rutile, surfaces, temperature-dependence, transition-metals, zirconia Créateurs: Braems, Creuze, Hallil, Tetot Collection: EPL |
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We have developed a new variable-charge model aimed at performing largescale realistic simulations of oxide surfaces and interfaces. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono-covalent character of the metal-oxygen bond by means of a tight-binding analytical approach. We present the first results obtained for TiO(2) and ZrO(2) polymorphs, which are in very good agreement with the experimental data and recent ab initio results. Copyright (c) EPLA, 2008.
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