Tight-binding variable-charge model for insulating oxides: Application to TiO2 and ZrO2 polymorphsR. Tétot, A. Hallil, J. Creuze and I. Braems
ICMMO(LEMHE) UMR 8182 CNRS-Universitè Paris-Sud 11 - Orsay, F-91405, France, EU
received 28 April 2008; accepted in final form 24 June 2008; published August 2008
published online 1 August 2008
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.
05.10.-a - Computational methods in statistical physics and nonlinear dynamics.
68.35.-p - Solid surfaces and solid-solid interfaces: structure and energetics.
61.72.-y - Defects and impurities in crystals; microstructure.
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