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1. Induced half-metallicity in Cr-based ferromagnetic chalcospinels with anion substitutions: CuCr2S(Se)4-xEx (E=F, Cl, Br), Cu(Cd)Cr2S(Se)4-x, and CdCr2S(Se)4-xDx (D=N, P, As)

Author

Wang, Y.-H. A., Gupta, A., Chshiev, M., and Butler, W. H.

Subjects
*CHALCOGENIDES, *ELECTRONIC structure, *SPINEL, *COPPER compounds, *FERROMAGNETIC materials, *ELECTRONS
Abstract

First-principles calculations of the electronic structures of chalcogenide spinels with anion vacancy and substitutions are presented. Our calculations predict that Cu(Cd)Cr2S(Se)4-x, CuCr2S(Se)4-xEx (E=F, Cl, Br), and CdCr2S(Se)4-xDx (D=N, P, As) can be half-metallic over a range of concentrations. The magnetic moment is found to scale approximately linearly on adding or withdrawing electrons and varies between 5.0 and 6.0 μB/f.u. [ABSTRACT FROM AUTHOR]

Published
2009
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