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LaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order(SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersitecharge transfer. On the basis of density functional calculations, we show thatthis simultaneous CO/SO phenomenon is a consequence of two electronic effects,namely, the competition between the Fe-Fe and Fe-Cu antiferromagnetic spinexchange and the dependence of the width of the Fe d-block bands on the SO ofthe Fe atoms.

Density functional analysis of the simultaneous charge/spin order and the associated Cu-Fe intersite charge transfer in LaCu3Fe4O12