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

PDF(424 KB)

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

作者信息 +

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-Lun^2,3

Author information +

文章历史 +

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]₂are 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 μ_Bfor Cu[C(CN)₃]₂ and 5.0 μ_B 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.

导出引用

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