Electronic and magnetic properties of La2FeCrO6:: Superexchange interaction fos a d5-d3 system -: art. no. 104402

Ordered perovskite La2FeCrO6 synthesized recently is an example of d(5)(Fe3+)-d(3)(Cr3+) systems which is predicted to be ferromagnetic (FM) by the Kanamori-Goodenough (KG) rule. It was experimentally claimed that the KG rule holds in this material while the band calculation predicted it to be ferrimagnetic. Because of some problems in both studies, neither of them can be conclusive. The present study suggests that the local electron-electron repulsion U stabilizes the FM state. The analysis is made by the total-energy calculations and also by deriving an explicit expression for the superexchange coupling.