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Title: Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
Author: Graff, Cohen de
Moreira, Ibério de Pinho Ribeiro
Illas i Riera, Francesc
Keywords: Propietats magnètiques
Química de l'estat sòlid
Magnetic properties
Solid state chemistry
Issue Date: 2000
Publisher: MDPI
Abstract: State-of-the-art molecular quantum chemical techniques have been applied to the solid-state compound Li2CuO2 in order to derive accurate estimates of the in-chain magnetic interactions. In the present work, the magnitude of the nearest neighbour and next nearest neighbour magnetic coupling constants is investigated from first principles embedded cluster calculations. The convergence of the results is carefully tested for the cluster size. In contrast to the earlier findings, it is predicted that J2 is only ~15% of J1. In particular, it is shown that a large J2 appears when the Li+ ions are not explicitly included in the calculation.
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It is part of: International Journal of Molecular Sciences, 2000, vol. 1, num. 3, p. 28-38
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ISSN: 1661-6596
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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