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First Principles Computer Simulation of the Defect Chemistry of Rutile TiO2

Published online by Cambridge University Press:  15 February 2011

I. Dawson ,
P. D. Bristowe ,
J. A. White  and
M. C. Payne
I. Dawson
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UK
P. D. Bristowe
Affiliation:
Department of Materials Science and Metallurgy, University of Cambridge, Pembroke Street, Cambridge, CB2 3QZ, UK
J. A. White
Affiliation:
Cavendish Laboratory(TCM), University of Cambridge, Madingley Road, Cambridge, CB3, OHE, UK
M. C. Payne
Affiliation:
Cavendish Laboratory(TCM), University of Cambridge, Madingley Road, Cambridge, CB3, OHE, UK
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Abstract

There exists a long-standing controversy concerning the nature of the dominant point defect mechanism in rutile TiO2. Previous classical shell model calculations by Catlow el al [1] find a strong preference for Schottky as opposed to Frenkel-type defects, lending support for oxygen vacancy rather than titanium interstitial compensation in reduced rutile. However, reviews of experimental studies [2], show that many conflicting conclusions have been reached. Ab initio total-energy calculations have been performed on a parallel computer to help resolve this controversy. First results indicate a Schottky formation energy (of the bound Schottky trio) consistent with the Mott-Littleton values of Catlow et al [1]. A first attempt is made at calculating the heat of reduction through determination of the formation energy of a neutral oxygen atom vacancy. As a. result some interesting insight is gained into the redox chemistry of reduced rutile.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 203
Copyright
Copyright © Materials Research Society 1997

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References

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