中文摘要：

采用基于密度泛函理论（DFT）的第一性原理全电子势线性缀加平面波方法（FP—LAPW），对Mn[N（CN）2]2的电子结构进行了理论研究，结果表明Mn[N（CN）2]2具有稳定的铁磁基态，是一种直接带隙的磁性半导体材料，带隙宽度为0．85eV，分子中Mn的3d轨道对整个分子态密度的贡献最大，分子磁矩主要来源于Mn离子．

英文摘要：

First-principles full potential linearized augmented plane wave method （FP-LAPW） based on density functional theory have been performed to study the electronic structure of Mn[N（CN）2]2. The results reveal that Mn[N（CN）2]2 has stable ferromagnetic ground state and it is magnetic indirect semiconductor with a band gap of 0.85eV. The contribution of Mn 3d orbit to total density of states is obvious, and the magnetic moment is mainly from Mn ion.