Abstract
Bi2CuO4 is a spin 1/2 model compound with ferromagnetically (FM) ordered chains that are antiferromagnetically (AFM) arranged with respect to each other. To investigate the microscopic origin of this unusual magnetic structure, we performed DFT calculations to evaluate the relevant orbitals and couplings. Total energy calculations yield a magnetic ground state in agreement with the experimental data. Based on a tight-binding fit we estimated the leading exchange integrals. The main coupling arises between the chains, while the in-chain interaction is relatively small. The FM arrangement of chains is due to strong AFM exchange of neighbouring CuO4 units of the different chains.
Published Version
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