Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles |
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| Authors: | HUANG Hai-Ming LUO Shi-Jun YAO Kai-Lun |
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| Institution: | 1.School of Science, Hubei University of Automotive Technology, Shiyan 442002, China
;2.School of Physics, Huazhong University of Science and Technology, Wuhan 430074, China
;3.International Center of Materials Physics, The Chinese Academy of Science,;Shenyang 110015, China |
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| Abstract: | The electronic structure and the magnetic properties of the molecule-based ferromagnets CuC(CN)3]2 and MnC(CN)3]2 are studied accordingto first principles within density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, atomic spin magnetic moments, and density of states (DOS) of CuC(CN)3]2 and MnC(CN)3]2 are all calculated. The calculations reveal that the compounds have a stable ferromagnetic ground state and half-metallic properties. The total spin magnetic moment is 1.0 μB for CuC(CN)3]2 and 5.0 μB for MnC(CN)3]2 per molecule, the magnetic moment mainly comes from metal atoms, although there is a slight contribution from N and C atoms. |
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| Keywords: | first principles magnetic properties half-metallic properties |
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