Paper Title:
Multi-Scale Modelling of Low Index Rutile TiO2 Surfaces with a Tight-Binding Variable-Charge Model and Ab Initio Calculations
  Abstract

Developing large scale modelling of oxide surfaces as well as of interfaces formed upon various deposits (oxide, metal, nanoclusters) is of great importance to get prediction on functional material properties under different conditions and in interpreting experiments. We recently developed a new variable-charge model in which the covalent energy is described in the framework of the second-moment approximation of the tight-binding scheme. This model is applied here to the study of the low index rutile TiO2 surfaces. The surface energies, the atomic relaxations and the charge transfer at the (110), (100) and (001) surfaces are calculated and the results compared well, for the first time, with DFT calculations, performed both with GGA and hybrid B3LYP functional.

  Info
Periodical
Materials Science Forum (Volumes 675-677)
Edited by
Yi Tan and Dongying Ju
Pages
937-940
DOI
10.4028/www.scientific.net/MSF.675-677.937
Citation
R. Tétot, A. Hallil, E. Amzallag, S. Landron, "Multi-Scale Modelling of Low Index Rutile TiO2 Surfaces with a Tight-Binding Variable-Charge Model and Ab Initio Calculations", Materials Science Forum, Vols. 675-677, pp. 937-940, 2011
Online since
February 2011
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