Volume 83, Number 4, August 2008
|Number of page(s)||5|
|Published online||01 August 2008|
Tight-binding variable-charge model for insulating oxides: Application to TiO2 and ZrO2 polymorphs
ICMMO(LEMHE) UMR 8182 CNRS-Universitè Paris-Sud 11 - Orsay, F-91405, France, EU
Corresponding author: firstname.lastname@example.org
Accepted: 24 June 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.
PACS: 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
© EPLA, 2008
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