First-principles calculations of the phase stability of TiO2

Abstract

First-principles calculations of the phase stability of TiO2 Joseph Muscat, Varghese Swamy, and Nicholas M. Harrison CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australia CRCT, Ecole Polytechnique de Montreal, C.P. 6079, succursale Centre-Ville, Montreal, Quebec H3C 3A7, Canada CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom and Department of Chemistry, Imperial College of Science and Technology, London, SW7 2AY, United Kingdom ~Received 4 January 2002; revised manuscript received 28 March 2002; published 11 June 2002!

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