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- W2004234087 abstract "Abstract Perovskite SrTiO 3 is a wide-gap band insulator. Because of the stability of its crystal structure, various nonmagnetic and magnetic atoms can be doped into the A-site and the B-site, respectively. A-site substitution, namely La 3+ for Sr 2+ , introduces free electrons in the conduction band, while B-site substitution, namely Cr 3+ for Ti 4+ , introduces not only localized spins but also free holes in the valence band. Therefore, we can independently introduce x localized spins and y free electrons (or holes) in SrTiO 3 by co-doping La and Cr, by the composition Sr 1− x − y La x + y Ti 1− x Cr x O 3 . In this paper, we present an ab initio calculation of the electronic structure of Sr 1− x − y La x + y Ti 1− x Cr x O 3 by the KKR–CPA–LDA method, changing the doping concentrations x and y systematically within 0 x y 2g -states are well localized, and due to the large exchange splitting, only the majority spin states are occupied. However, the energy of the occupied Cr t 2g -states are considerably shallow compared to the photoemission experiment, suggesting the importance of the electron correlation for these localized states. The total magnetic moment is almost proportional to the Cr concentration as expected; however, it considerably changes with La concentration." @default.
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- W2004234087 date "2007-03-01" @default.
- W2004234087 modified "2023-09-27" @default.
- W2004234087 title "Ab initio calculation of charge- and spin-controlled Sr1−x−yLax+yTi1−xCrxO3" @default.
- W2004234087 cites W1610885080 @default.
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- W2004234087 doi "https://doi.org/10.1016/j.jmmm.2006.10.402" @default.
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