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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/164461
Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2
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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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GRAAF, Coen de, MOREIRA, Ibério de Pinho Ribeiro and ILLAS I RIERA, Francesc. Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li2CuO2. International Journal of Molecular Sciences. 2000. Vol. 1, num. 3, pags. 28-38. ISSN 1661-6596. [consulted: 18 of August of 2026]. Available at: https://hdl.handle.net/2445/164461