利用基于密度泛函理论(DFT)的第一性原理的FP_LAPW方法,对以铜离子为磁性中心的化合物[Cu(μ-cbdca)(H2O)]n(cbdca=cyclobutanedicarboxylate)的电子结构及磁性质进行了计算.对该材料的铁磁性、反铁磁性和非磁性三种状态下的总能量进行了计算.计算结果表明,[Cu(μ-cbdca)(H2O)]n的铁磁态能量最低,该化合物为稳定的铁磁性物质,该结果与实验吻合较好.对原子磁矩的计算结果发现,铜原子对化合物磁性的贡献较大,双齿配体上的氧原子和碳原子的贡献相对较小. The electronic structures and magnetic properties of the compound [Cu (μ-cbdca) (H2O)] n (cbdca = cyclobutanedicarboxylate) with the copper ion as the magnetic center were determined by the FP_LAPW method based on the first principle of density functional theory (DFT) The total energies of the ferromagnetic, antiferromagnetic and nonmagnetic materials were calculated.The results show that the ferromagnetic state energy of [Cu (μ-cbdca) (H2O)] n is the lowest , The compound is a stable ferromagnetic material and the result is in good agreement with the experiment.The calculation of the atomic magnetic moment shows that the contribution of copper atom to the magnetic properties of the compound is large and the contribution of the oxygen and carbon atoms on the bidentate ligand Relatively small.