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

First-principals calculations show that magnetization reversal is accompanied by the opposite sense of rotation of the neighboring oxygen octahedra along the [1 1 1] 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 eg−eg 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. (condensed matter: electronic structure, electrical, magnetic, and optical properties)