Abstract 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 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.
Feng Hong-Jian (冯宏剑 ) Magnetization reversal within Dzyaloshinskii–Moriya interaction under on-site Coulomb interaction in BiCrO3 2012 Chin. Phys. B 21 087103
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