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 p...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.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No.10974048the Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province under Grant No.T200805
文摘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.
