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Int. J. Mol. Sci. 2000, 1(3), 28-38; doi:10.3390/ijms1030028
Article

Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2

* ,  and
Dept. de Química Física i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona, Spain
* Author to whom correspondence should be addressed.
Received: 5 July 2000 / Accepted: 21 August 2000 / Published: 23 August 2000
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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.
Keywords: magnetic interactions; cluster model approach; difference dedicated CI; CASPT2; Li2CuO2 magnetic interactions; cluster model approach; difference dedicated CI; CASPT2; Li2CuO2
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

De Graaf, C.; Moreira, I.P.R.; Illas, F. Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2. Int. J. Mol. Sci. 2000, 1, 28-38.

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