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Density functional theory study of point defects in the SiSiO 2 system and in substoichiometric titanium dioxide TiO 2− x
Author(s) -
Capron N.,
Boureau G.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10846
Subject(s) - density functional theory , titanium dioxide , silicon dioxide , materials science , quantum , crystallographic defect , titanium , computational chemistry , chemical physics , chemistry , condensed matter physics , physics , quantum mechanics , metallurgy
Abstract Density functional theory allows us now to calculate structural and energetic quantities related to nonstoichiometric oxides. Using as examples solutions of oxygen in silicon, substoichiometric titanium dioxide TiO 2− x , and vacancies in silica, we show that, despite severe requirements in terms of computational effort, these calculations give insights into the nature of defects and their contribution to the macroscopic properties of nonstoichiometric oxides. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004