Theoretical Study of TiO2 Doped with Single and Double Impurities

Using first principles calculations within the density-functional theory (DFT) and the local density approximation (LDA), the electronic structure and magnetic properties of rutile TiO 2 doped with single and double-impurities Ti(Cr, Mn) O 2 has been investigated. The Korringa–Kohn–Rostoker coherent...

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Bibliographic Details
Published inJournal of superconductivity and novel magnetism Vol. 27; no. 5; pp. 1323 - 1328
Main Authors Zarhri, Z., Benyoussef, A., El Kenz, A.
Format Journal Article
LanguageEnglish
Published New York Springer US 01.05.2014
Subjects
Characterization and Evaluation of Materials
Condensed Matter Physics
Magnetic Materials
Magnetism
Original Paper
Physics
Physics and Astronomy
Strongly Correlated Systems
Superconductivity
Akai KKR
Diluted magnetic semiconductors
Magnetism
TiO
Curie temperature
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Summary:Using first principles calculations within the density-functional theory (DFT) and the local density approximation (LDA), the electronic structure and magnetic properties of rutile TiO 2 doped with single and double-impurities Ti(Cr, Mn) O 2 has been investigated. The Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) has been used. Chromium doping brings up a half-metallic appearance; it is due to the hybridization between the 3d state of chromium and the oxygen 2p state. The mechanism of the interatomic exchange in this case has been deducted as a double exchange. We also studied Mn doped TiO 2 , which gave rise to ferromagnetism, due to the p–d exchange. We also study the advantage of codoping TiO 2 diluted magnetic oxide to find a suitable material to be used in spintronics.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-013-2439-2