Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors

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Constant Pressure Molecular Modeling of Six Optimised Titanium Oxide Polymorphs: Metal Oxide Semiconductors

Six polymorphs of Titania which include Rutile, Anatase, Brookite, high-pressure Brookite, the columbite-type TiO2-II and Corundum-like type CLT, have been modelled under constant pressure using the General Utility Lattice Program (GULP) with results comparing favourably with the classical and long...

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Bibliographic Details
Main Authors:	Akindeju, M, Pareek, Vishnu, Rohl, Andrew, Carter, Damien, Tade, Moses
Format:	Journal Article
Published:	Canadian Center of Science and Education 2010
Online Access:	http://hdl.handle.net/20.500.11937/25956

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