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Hallil, A., Tetot, R., Berthier, F., Braems, I. & Creuze, J. (2007) Reply to "comment on 'use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutile tio(2)'. Phys. Rev. B, 76 167402.
Added by: Richard Baschera (2016-10-21 13:38:38) Last edited by: Richard Baschera (2016-10-21 14:05:37) |
| Type de référence: Article DOI: 10.1103/PhysRevB.76.167402 Numéro d'identification (ISBN etc.): 1098-0121 Clé BibTeX: Hallil2007 Voir tous les détails bibliographiques  |
Catégories: HORSIMN Mots-clés: equalization method, metals, molecular-dynamics simulations, oxide surfaces, transition Créateurs: Berthier, Braems, Creuze, Hallil, Tetot Collection: Phys. Rev. B |
Consultations : 1/699
Indice de consultation : 5% Indice de popularité : 1.25% |
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In a comment [Phys. Rev. B 76, 167401 (2007)], Thomas and Marks criticize our recent analysis on using empirical models to describe oxides [Phys. Rev. B 73, 165406 (2006)]. Using arguments that they previously developed [Phys. Rev. B 69, 144122 (2004)], they conclude that charge equilibration (QEq)-based models are inappropriate for oxides because they are not transferable to different stoichiometries (Ti(x)O(y), for example) and recommend using pure ionic models with partial charges. However, contrary to ionic models, QEq-based models can capture the ionocovalent character of oxides. We here defend the idea that these models can become transferable at the cost of improving the short-range potentials involved in order to describe the modifications of the chemical bonds with stoichiometry. We present some directions in progress.
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