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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

REFERENCES

1. Catlow, C.R.A. and James, R., Proc. R.Soc. Lond. A 384 (1982).Google Scholar
2. Sasaki, J., Peterson, N.L., and Hoshino, K., J.Phys. Chem. Solids 46 [11] (1985).Google Scholar
3. Anderson, J.S., in “Surface and Defect Properties of Solids”, Specialist Periodical Reports, The Chemical Society, London, 1972, Vol. 1., Dover.Google Scholar
4. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D., Rev. Mod. Phys. 64 (1992) 1045.Google Scholar
5. Kleinman, L. and Bylander, D.M., Phys. Rev. Lett. 48, 1425 (1982).Google Scholar
6. Lee, M-H., Lin, J.S., Payne, M.C., Heine, V., Milman, V., and Crampin, S., “Optimised Pseudopotentials with kinetic energy filter tuning”, submitted to Phys. Rev B.Google Scholar
7. Chester, P.F., J Appl. Phys 9, 95 (1963).Google Scholar
8. Huntington, H.B. and Sullivan, G.A., Phys. Rev. Lett. 14, 6 (1965).Google Scholar
9. Ikeda, J.A.S. and Chiang, Y-M., J. Am. Ceram. Soc. 76, 2437 (1993).Google Scholar