Abstract
Ab initio calculations show that the coupling between antiferrodistortive (AFD) distortions and magnetization in perovskite Bi2FeMnO6 is prohibited to make magnetization rotate as effective Hubbard parameter is larger than 2.7eV, where anomalies in antiferromagnetic (AFM) vectors and band gap varying with on-site Coulomb interaction can be observed. This coupling is attributed to the antisymmetric Dzyaloshinskii–Moriya interaction driven by the eg–eg states AFM interaction and charge redistribution with respect to different AFD distortions.
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