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

HUANG Hai-Ming, LUO Shi-Jun, and YAO Kai-Lun,

理论物理通讯 ›› 2010, Vol. 54 ›› Issue (05) : 938-942.

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会计学季刊
Quarterly Journal of Accounting
主办单位:
香港中文大学会计学院
上海财经大学会计学院
南京大学商学院会计学系
ISSN: 3006-1415
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理论物理通讯 ›› 2010, Vol. 54 ›› Issue (05) : 938-942.

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

  • HUANG Hai-Ming,1 LUO Shi-Jun,1 and YAO Kai-Lun2,3
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Abstract

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 1.0 μB for Cu[C(CN)3]2 and 5.0 μB 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.

关键词

first principles / magnetic properties / half-metallic properties

Key words

first principles / magnetic properties / half-metallic properties

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HUANG Hai-Ming, LUO Shi-Jun, and YAO Kai-Lun,. Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles[J]. 理论物理通讯, 2010, 54(05): 938-942
HUANG Hai-Ming, LUO Shi-Jun, and YAO Kai-Lun,. Electronic Structure and Magnetic Properties of Cu[C(CN)3]2 and Mn[C(CN)3]2 Based on First Principles[J]. Communications in Theoretical Physics, 2010, 54(05): 938-942
中图分类号: 75.50.Xx    71.15.Mb    71.20.Rv   

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