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Erkin Kulatov, Maria Magnitskaya, Yurii Uspenskii, Svetlana Popova, Vadim Brazhkin and Evgenii Maksimov Magnetic, kinetic, and optical properties of new high-pressure phases in the system Cr–GaSb: Ab initio density functional theory study International Journal of Quantum Chemistry 113

Version of Record online: 7 APR 2012 | DOI: 10.1002/qua.24097

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New high-pressure synthesized compounds CrGaSb and CrGa2Sb2 are at the edge between metal and semiconductor and, in addition, CrGa2Sb2 is an above-room-temperature ferromagnet. The density of states of CrGa2Sb2 exhibits a pseudogap, which becomes wider when the semi-local MBJ exchange-correlation potential is used instead of GGA functionals. The obtained results imply that CrGa2Sb2 is close to a semiconducting or half-metallic state, which makes this compound potentially interesting for spintronics applications.

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