Issue
EPL
Volume 83, Number 4, August 2008
Article Number 40001
Number of page(s) 5
Section General
DOI http://dx.doi.org/10.1209/0295-5075/83/40001
Published online 01 August 2008
EPL, 83 (2008) 40001
DOI: 10.1209/0295-5075/83/40001

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

R. Tétot, A. Hallil, J. Creuze and I. Braems

ICMMO(LEMHE) UMR 8182 CNRS-Universitè Paris-Sud 11 - Orsay, F-91405, France, EU

robert.tetot@u-psud.fr

received 28 April 2008; accepted in final form 24 June 2008; published August 2008
published online 1 August 2008

Abstract
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