First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet CrN(CN)₂₂

The electronic structure and half-metallicity of molecule-based ferromagnet CrN(CN)₂₂ have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin mag-netic moments were all calculated. The calculations reveal that the compound CrN(CN)₂₂ is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 μB per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr²⁺ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.