物理化学学报 >> 2008, Vol. 24 >> Issue (09): 1681-1684.doi: 10.3866/PKU.WHXB20080926

研究论文 上一篇    下一篇

有机-无机杂化化合物[Cu(μ-cbdca)(H2O)]n的电子结构及铁磁性

李宗宝; 姚凯伦; 刘祖黎   

  1. 铜仁学院物理系, 贵州 铜仁 554300; 华中科技大学物理系, 武汉 430074; 中国科学院材料物理中心, 沈阳 110015
  • 收稿日期:2008-03-04 修回日期:2008-04-14 发布日期:2008-09-10
  • 通讯作者: 李宗宝 E-mail:zongbaoli1982@gmail.com

Electronic Structure and Ferromagnetic Properties of Organic-Inorganic Hybrid Compound [Cu(μ-cbdca)(H2O)]n

LI Zong-Bao; YAO Kai-Lun; LIU Zu-Li   

  1. Department of Physics, Tongren University, Tongren 554300, Guizhou Province, P. R. China; Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, P. R. China; International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, P. R. China
  • Received:2008-03-04 Revised:2008-04-14 Published:2008-09-10
  • Contact: LI Zong-Bao E-mail:zongbaoli1982@gmail.com

摘要: 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.

关键词: 密度泛函理论, 电子结构, FP_LAPW

Abstract: The electronic structure and magnetic properties of the molecule-based magnet [Cu(μ(H2O)]n (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic, and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(μ-cbdca)(H2O)]n were calculated. The calculations revealed that the compound [Cu(μ-cbdca)(H2O)]n had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.

Key words: Density functional theory, Electronic structure, FP_LAPW

MSC2000: 

  • O641