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

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

Jul 2010

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010njph...12g3023k&link_type=abstract

New Journal of Physics, Volume 12, Issue 7, pp. 073023 (2010).

Physics

3

Scientific paper

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 \tilde{{s}}{p} or \tilde{{p}}{p} hybridization between A-\tilde{{s}} or A-\tilde{{p}} 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 \tilde{{p}}{p} hybridization weakens the superexchange interactions and (iii) the \tilde{{s}}{p} hybridization induces the ferromagnetic superexchange interaction along the c-axis. We have also verified that the \tilde{{s}}{p} hybridization affects the magnetic interaction through anisotropic charge transfer energy shift in the Cu-O-Cu interaction path.

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