Charge, orbital and spin ordering in multiferroic BiMn2O5: density functional theory calculations
Abstract
Charge, orbital, and spin ordering of multiferroic BiMn2O5 are investigated by the full-potential linearized augmented plane-wave (FPLAPW) method as implemented in the WIEN2K package. Both the generalized gradient approximation (GGA) as well as GGA plus the one-site Coulomb interaction (GGA+U) methods are considered for the exchange–correlation energy functional. The obtained results show that BiMn2O5 is found stable in ferrimagnetic state with band gap about 1.23 eV. The results suggest that BiMn2O5 contains two kinds of manganese: the ionicity of Mn1 (Mn4+) is +3.6 with magnetic moment of 2.40 μB and the ionicity of Mn2 (Mn3+) is +3.4 with magnetic moment of 3.22 μB. While charge disproportion between Mn1 and Mn2 is small, the difference between eg minority occupancies of Mn3+ and Mn4+
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