SUPEREXCHANGE IN THE CUPRATES

被引:103
作者
ESKES, H [1 ]
JEFFERSON, JH [1 ]
机构
[1] DEF RES AGCY,ELECTR SECTOR,GREAT MALVERN WR14 3PS,WORCS,ENGLAND
来源
PHYSICAL REVIEW B | 1993年 / 48卷 / 13期
关键词
D O I
10.1103/PhysRevB.48.9788
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
It is shown that the usual three-center cation-anion-cation model or fourth-order pertrubation expression (in the Cu-O hopping parameter t(pd)) does not give a useful (even qualitative) estimate for the superexchange J, even though, by coincidence, it predicts a magnitude that is reasonable. There are two additional contributions, both due to the oxygen-oxygen hopping t(pp), which are estimated to be responsible for about 2/3 of the total exchange interaction. The first causes a strong enhancement of the usual fourth-order J and is conventional in the sense that it goes like 1/U for a large on-site Coulomb interaction U on copper and oxygen, and is always antiferromagnetic (AFM). Its importance is due to a large prefactor in the perturbation series in t(pp)/DELTA, where DELTA is the charge-transfer energy. The second AFM term is of a topological nature in the sense that its sign is determined by the signs of the different hopping parameters and the arrangement of the Cu and O sites in the CuO2 planes. This term does not involve doubly occupied sites, and is a consequence of the extra degrees of freedom formed by the oxygen 2p orbitals. Starting from the three-band model, these two effects are examined by means of fifth-order perturbation theory and perturbation theory that involves oxygen bands explicitly. The results are compared with numerical estimates of J from finite-size clusters.
引用
收藏
页码:9788 / 9798
页数:11
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