中文摘要：

利用第一性原理方法研究了化合物[CuⅡCuⅠ（trz）Cl2]（trz=triazole）的电子结构和磁性质，计算了化合物的磁矩和态密度。结果显示，自旋磁矩主要来源于Cu离子，而Cl、N1、N2和C原子也有较小的自旋磁矩分布。化合物中Cu离子与三唑配体和μ3配体之间存在铁磁耦合。铁磁性质来源于自旋退局域化效应。Cul（即CuⅡ）离子与三唑配体之间的铁磁相互作用比Cu2（即CuⅠ）离子与三唑配体之间的铁磁相互作用强。

英文摘要：

The first-principles method is applied to study the electronic structure and magnetic properties of compound [-CuⅡCuⅠ （trz）Cl2] （trz= triazole）. The density of states, the electronic structure and the spin magnetic moment are calculated. The results reveal the existence of the ferromagnetic coupling between Cu ions and triazole ligands and μ3 -bridging ligands. The ferromagnetic properties come from the spin delocalization effect, and the ferromagnetic interactions between Cul （namely CuⅡ ） ions and triazole ligands are stronger than those between Cu2（namely Cu Ⅰ ） ions and triazole ligands. The spin magnetic moment mainly comes from the Cu ions with little contribution from C1, N1, N2 and C anion.