Abstract
Using first principles calculations within the density-functional theory (DFT) and the local density approximation (LDA), the electronic structure and magnetic properties of rutile TiO2 doped with single and double-impurities Ti(Cr, Mn) O2 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 TiO2, which gave rise to ferromagnetism, due to the p–d exchange. We also study the advantage of codoping TiO2 diluted magnetic oxide to find a suitable material to be used in spintronics.
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