Two chain complexes of [(CH3)2NH2] [M(N3)2(HCOO)] (M=Fe and Co) studied by first-principle electronic-structure calculation

Yao, Kai; Li, Z.B.; Liu, Z.L.

doi:10.1016/j.jmmm.2007.05.034

Journal of Magnetism and Magnetic Materials

2008

DOI: 10.1016/j.jmmm.2007.05.034

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Two chain complexes of [(CH3)2NH2] [M(N3)2(HCOO)] (M=Fe and Co) studied by first-principle electronic-structure calculation

Kai Yao

Z.B. Li

Z.L. Liu

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2010

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Electronic Structure and Magnetic Properties of Cu[C(CN) ₃ ] ₂ and Mn[C(CN) ₃ ] ₂ Based on First Principles

Huang¹,

Luo²,

Yao³

2010

Commun. Theor. Phys.

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The electronic structure and the magnetic properties of the molecule-based ferromagnets Cu[C(CN)3]2 and Mn[C(CN)3]2 are studied according to 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 Cu[C(CN)3]2 and Mn[C(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 1.0μB for Cu[C(CN)3]2 and 5.0μB for Mn[C(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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Electronic Structure and Magnetic Properties of Cu[C(CN) ₃ ] ₂ and Mn[C(CN) ₃ ] ₂ Based on First Principles

Huang¹,

Luo²,

Yao³

2010

Commun. Theor. Phys.

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show abstract

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Two chain complexes of [(CH3)2NH2] [M(N3)2(HCOO)] (M=Fe and Co) studied by first-principle electronic-structure calculation

Cited by 1 publication

References 18 publications

Electronic Structure and Magnetic Properties of Cu[C(CN) ₃ ] ₂ and Mn[C(CN) ₃ ] ₂ Based on First Principles

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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Two chain complexes of [(CH3)2NH2] [M(N3)2(HCOO)] (M=Fe and Co) studied by first-principle electronic-structure calculation

Cited by 1 publication

References 18 publications

Electronic Structure and Magnetic Properties of Cu[C(CN) 3 ] 2 and Mn[C(CN) 3 ] 2 Based on First Principles

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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Product

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Electronic Structure and Magnetic Properties of Cu[C(CN) ₃ ] ₂ and Mn[C(CN) ₃ ] ₂ Based on First Principles

Electronic Structure and Magnetic Properties of Cu[C(CN) ₃ ] ₂ and Mn[C(CN) ₃ ] ₂ Based on First Principles