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"Ab initio study of the magnetic ordering in the semiconductors MnxTi1-xO2, CoxTi1-xO2 and FexTi1-xO2"
L.A. Errico, M. Weissmann and M. Rentería
Proc. of the Workshop "At the Frontiers of Condensed Matter II - Magnetism, Magnetic Materials, and their Applications", Buenos Aires, Argentina, June 22-26, 2004. Ed. C. Saragovi, J. Guevara, R. Weht, A.M. Llois and M.T. Causa
Physica B Condens. Matter. 354(1-4) (2004) 338-340
In this work we present a set of density-functional-theory calculations in the systems MnxTi1-xO2, FexTi1-xO2, and CoxTi1-xO2. The calculations were performed with the full-potential linearized augmented plane wave method, assuming that the magnetic impurities substitutionally replace the Ti ions and considering different distributions of them in the host lattice. Our results show that the system CoxTi1-xO2 is ferromagnetic, while MnxTi1-xO2 is antiferromagnetic. In both cases, this is independent of the distribution of the impurities in the TiO2 lattice. First results obtained in the system FexTi1-xO2 are also presented.
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