Theoretical studies of d–d magnetic interaction in organic superconductors
Theoretical studies of d–d magnetic interaction in organic superconductors
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DOI：
10.1016/j.poly.2006.11.027
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发表时间：
2007-06
期刊：
影响因子：
2.6
通讯作者：
M. Takenaka;Youhei Nishimura;T. Kawakami;Y. Kitagawa;M. Okumura;K. Yamaguchi
中科院分区：
文献类型：
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作者：
M. Takenaka;Youhei Nishimura;T. Kawakami;Y. Kitagawa;M. Okumura;K. Yamaguchi
在作为有机磁性金属晶体之一的κ-(BETS) 2fecl4晶体中，FeCl4-阴离子中d轨道的局域自旋有望对其磁性能起重要作用。为了研究相邻两个FeCl4阴离子之间的所有磁相互作用，假设并研究了二聚体的不同空间构象。对于不同构型的FeCl4-阴离子二聚体，采用从头算MO方法计算了Heisenberg自旋模型中的有效交换积分(J)值。发现在某些构象中存在非常弱的铁磁相互作用，但在大多数构象中都能再现反铁磁相互作用。
In the κ-(BETS)2FeCl4crystal as one of organic magnetic-metal crystals, localized spins of d-orbitals in FeCl4- anions is expected to play an important role to magnetic properties. To investigate all the magnetic interactions between neighboring two FeCl4- anions, various spatial conformation of dimers were assumed and studied. For variety of configurations of FeCl4- anion dimers, the values of effective exchange integral (J) in the Heisenberg spin model were calculated by using ab initio MO methods. It was found that very weak ferromagnetic interaction existed in a certain conformation, though antiferromagnetic interaction was reproduced in most of all conformations.