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

International Journal of Molecular Sciences

C. de Graaf²  I. de P. R. Moreira¹ 

[1] Dept. de Química Física i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona, Spain Tel.: [phone], Fax: [phone], E-mail;Dept. de Química Física i Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, 08028 Barcelona, Spain Tel.: [phone], Fax: [phone], E-mail:

关键词: magnetic interactions;    cluster model approach;    difference dedicated CI;    CASPT2;    Li₂CuO₂;   

DOI  :  10.3390/ijms1030028

来源: mdpi

【 摘 要 】

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.

【 授权许可】

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