Magnetization reversal within Dzyaloshinskii–Moriya interaction under on-site Coulomb interaction in BiCrO₃

First-principals calculations show that the magnetization reversal is accompanying with the opposite sense of rotation of neighboring oxygen octahedra along 111 direction which is called the antiferrodistortive displacement in BiCrO₃. The coupling between magnetization and antiferrodistortive distortion is mainly caused by Dzyaloshinskii-Moriya interaction which is driven by the e_g-e_g states antiferromagnetic interaction in Cr-3d. A critical value of on-site Coulomb interaction prohibiting the Dzyaloshinskii-Moriya interaction and thus the magnetization reversal is found to be 1.3 eV.