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Superexchange interaction revisited: the role of the A-site cations in A CuO3 (A=Se, Te)

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Published 22 July 2010 Published under licence by IOP Publishing Ltd
, , Citation Beom Hyun Kim et al 2010 New J. Phys. 12 073023 DOI 10.1088/1367-2630/12/7/073023

1367-2630/12/7/073023

Abstract

To investigate the effects of A-site cations on the magnetic interaction in highly distorted perovskite ACuO3 (A=Se, Te), we have set the microscopic Hamiltonian for the Cu–O–Cu–A cluster, taking into account the or hybridization between A- or A- and O-2p orbitals. We have found that (i) the superexchange interaction of the simple Cu–O–Cu triad without considering the A-site effect is inadequate to explain the ferromagnetism of SeCuO3, (ii) the hybridization weakens the superexchange interactions and (iii) the hybridization induces the ferromagnetic superexchange interaction along the c-axis. We have also verified that the hybridization affects the magnetic interaction through anisotropic charge transfer energy shift in the Cu–O–Cu interaction path.

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10.1088/1367-2630/12/7/073023
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