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Theoretical study of perfect and defective TiO2 crystals
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Quantum Chemistry.
1996 (English)In: JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, ISSN 0022-3697, Vol. 57, no 9, p. 1293-1301Article in journal (Other scientific) Published
Abstract [en]

The band structure of TiO2, considering both the rutile and anatase polymorphs, has been investigated using a modified semi-empirical INDO method. The calculated structural parameters and the features of the electronic structure are in good agreement with

Place, publisher, year, edition, pages
1996. Vol. 57, no 9, p. 1293-1301
Keyword [en]
TiO2; Hartree-Fock-Roothaan approximation; defects; electronic properties; ELECTRONIC-STRUCTURE; TITANIUM-DIOXIDE; RUTILE TIO2; CORUNDUM CRYSTALS; OXIDE SURFACES; METAL-OXIDES; HARTREE-FOCK; ENERGY; SPECTROSCOPY; SIMULATIONS
Identifiers
URN: urn:nbn:se:uu:diva-41825OAI: oai:DiVA.org:uu-41825DiVA, id: diva2:69726
Note
Stashans A, UNIV LATVIA, INST SOLID STATE PHYS, KENGARAGA STR 8, LV-1063 RIGA, LATVIA. UNIV UPPSALA, DEPT QUANTUM CHEM, S-75120 UPPSALA, SWEDEN. UNIV LONDON IMPERIAL COLL SCI TECHNOL & MED, DEPT MAT, LONDON SW7 2BP, ENGLAND.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-15

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