Layered B-site cation ordering: A key factor in ferrimagnetism of Y(2)MnCrO6

作者：Hao, Lin; Yang, Lei; Lee, Ming-Hsien; Lin, Tseh-Hsing; Zhang, ZhongFeng; Xie, XiangNan; Zhu, Hong^*

来源：Journal of Alloys and Compounds, 2014, 601: 14-18.

DOI：10.1016/j.jallcom.2014.02.119

• Cr-doped manganite
• X-ray diffraction
• First-principles calculations
• Ferrimagnetics
• Semi-covalent exchange interaction

We report the Rietveld refinement of powder X-ray diffraction (XRD) pattern and first- principles calculations for the half-Cr3+ doped YMnO3 compound. The Rietveld refinement results suggest that the compound has a monoclinic structure with the Mn3+/Cr3+ layers alternately stacking along the [001] direction. The first-principles calculations show that the structure with layered B-site cation ordering has the lowest total energy; meanwhile, the insulating ferrimagnetic state is more favored compared to the ferromagnetic state, which is in agreement with the reported experimental results. Based upon Goodenough's model of semi-covalent exchange, we argue that the anisotropic magnetic couplings between the Mn3+/Cr3+ cations ordered in layered pattern play an important role for the ferrimagnetism in the compound.

• 出版日期2014-7-15
• 单位三峡大学; 中国科学技术大学