Article
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
Author/s | Bordas, Esther
Graaf, Coen de Caballol, Rosa Jiménez Calzado, Carmen ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
Department | Universidad de Sevilla. Departamento de Química Física |
Publication Date | 2005 |
Deposit Date | 2016-10-26 |
Published in |
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Abstract | 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 ... 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 sJ=−4t2 /Ud is not justified in all cases |
Citation | Bordas, E., Graaf, C.d., Caballol, . y Jiménez Calzado, C. (2005). Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain. Physical Review B - Condensed Matter and Materials Physics, 71 (4), 0451081-0451086. |
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