中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87103-087103.doi: 10.1088/1674-1056/21/8/087103
• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇 下一篇
冯宏剑
Feng Hong-Jian (冯宏剑 )
摘要: 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.
中图分类号: (Density functional theory, local density approximation, gradient and other corrections)