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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
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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
Consultations : 9/357
Indice de consultation : 2%
Indice de popularité : 0.5%
Résumé     
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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