Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex
Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex
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DOI：
10.1103/physrevb.76.134409
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发表时间：
2007-10
影响因子：
3.7
通讯作者：
Lin Zhu;K. Yao;Z. L. Liu
中科院分区：
文献类型：
--
作者：
Lin Zhu;K. Yao;Z. L. Liu
采用全势线性化缀加平面波广义梯度近似结合Hubbard势方法从头算方法研究了化合物[Gd(2)(Mal)(3)(H(2)O)(6)]的电子结构。计算结果表明，自旋磁矩的主要来源是Gd(III)离子，Gd(III)离子相互作用的铁磁分子间相互作用的起源是通过氧-羧基和羧基-Lato桥的自旋极化效应。通过对能带结构的分析，发现该化合物具有金属性质。
Ab initio computations within the full potential linearized augmented plane wave method with the generalized gradient approximation plus Hubbard potential approach were applied in the study of the electronic structures of the compound [Gd(2)(mal)(3)(H(2)O)(6)]. The present calculations show that the major part of the spin magnetic moment is from Gd(III) ions, and the origin of the ferromagnetic intermolecular interaction of the two interacting Gd(III) ions comes from the spin polarization effect through the oxo-carboxylato and carboxylato bridges. By analysis of the band structure, we find that the compound has a metallic property.