Electronic Structure and Magnetic Properties of Cu[C(CN)_3]_2 and Mn[C(CN)_3]_2 Based on First Principles  

作　　者：黄海铭 罗时军 姚凯伦 

机构地区：[1]School of Science,Hubei University of Automotive Technology [2]School of Physics,Huazhong University of Science and Technology [3]International Center of Materials Physics,The Chinese Academy of Science

出　　处：《Communications in Theoretical Physics》2010年第11期938-942,共5页理论物理通讯（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No.10974048;the Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province under Grant No.T200805

摘　　要：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 5.0#B for Mn[C（CN）3]e 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 

分 类 号：O482.5[理学—固体物理]