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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
Canadian Center of Science and Education
2010
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| Online Access: | http://hdl.handle.net/20.500.11937/25956 |