Tight-binding variable-charge model for insulating oxides: Application to TiO2 and ZrO2 polymorphs

We have developed a new variable-charge model aimed at performing large-scale 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...

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Bibliographic Details
Published in:Europhysics letters 2008-08, Vol.83 (4), p.40001-40001(5)
Main Authors: Tétot, R, Hallil, A, Creuze, J, Braems, I
Format: Article
Language:English
Subjects:
05.10.-a
61.72.-y
68.35.-p
Online Access:Get full text
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Summary:We have developed a new variable-charge model aimed at performing large-scale 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 TiO2 and ZrO2 polymorphs, which are in very good agreement with the experimental data and recent ab initio results.
ISSN:0295-5075
1286-4854
DOI:10.1209/0295-5075/83/40001