Influence of side groups on 90 degrees superexchange: A modification of the Goodenough-Kanamori-Anderson rules
Influence of side groups on 90 degrees superexchange: A modification of the Goodenough-Kanamori-Anderson rules
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DOI：
10.1103/physrevb.54.3011
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发表时间：
1996-08-01
影响因子：
3.7
通讯作者：
Khomskii, D
中科院分区：
文献类型：
--
作者：
Geertsma, W;Khomskii, D
提出了一种机制，可以在某些情况下修改Goodenough-Kanamori-Anderson规则，该规则决定了磁性绝缘体中超交换的性质；也就是说，与配体偶联的侧基，经常存在但通常被忽略，可能会显著贡献，并且在某些情况下甚至可能导致超交换相互作用的符号变化。因此，与通常情况相反，这个因素可以使半填充壳层的90度超交换成为反铁磁性的。定性论证和数值估计表明，这一机制在无机自旋-佩尔斯化合物CuGeO3中可能是重要的。
A mechanism is suggested which can modify in certain cases the Goodenough-Kanamori-Anderson rules determining the character of superexchange in magnetic insulators; namely, side groups coupled to ligands, which are often present but are usually ignored, may contribute significantly, and may in certain cases even lead to a change in sign of the superexchange interaction. Thus this factor can make the 90 degrees superexchange of half-filled shells antiferromagnetic, in contrast to the usual case. Qualitative arguments and numerical estimates show that this mechanism may be important in the inorganic spin-Peierls compound CuGeO3.