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Published online by Cambridge University Press: 26 February 2011
Electronic structure in multiferroic compound RFe2O4. is studied theoretically. We suggest that orbital degree of freedom in a Fe2+ ion is active. The effective Hamiltonian for spin, charge and orbital degrees of freedom is derived. Numerical analyses with the multi-canonical Monte-Carlo simulation show that the electric polarization is attributed to the charge order with momentum (1/3, 1/3). A magnitude of the polarization is enhanced around the magnetic ordering temperature due to the coupling between spin and charge. Conventional orbital order is not expected from the numerical calculation. We discuss possible orbital state at low temperatures.