Electronic structure of CaCu2O3:: Spin ladder versus one-dimensional spin chain -: art. no. 045108

被引：29
作者：
Bordas, E
de Graaf, C
Caballol, R
Calzado, CJ
机构：
[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43005, Spain
[2] Univ Sevilla, Dept Quim Fis, E-41012 Seville, Spain
来源：
PHYSICAL REVIEW B | 2005年 / 71卷 / 04期
关键词：
D O I：
10.1103/PhysRevB.71.045108
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic coupling J and hopping parameters t of CaCu2O3. It is shown that this copper oxide compound is best described as a quasi-one-dimensional spin chain with weak interchain interactions within and between the Cu2O3 planes. This magnetic structure is not reflected in the hopping parameters, since we find a large interplane hopping. Hence, the use of the simple second-order expression that relates J, t, and the on-site repulsion U (J=-4t(2)/U) is not justified in all cases.
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页数：6
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