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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, 1293-1301 p.Article 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, 1293-1301 p.
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: 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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