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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/100077

    Title: Layered B-site cation ordering: A key factor in ferrimagnetism of Y2MnCrO6
    Authors: Lin Hao;Lei Yang;Lee, Ming-Hsien;Lin, Tseh-Hsing;Zhang, ZhongFeng;Xie, XiangNan;Hong Zhu
    Contributors: 淡江大學物理學系
    Keywords: Cr-doped manganite;X-ray diffraction;First-principles calculations;Ferrimagnetics;Semi-covalent exchange interaction
    Date: 2014-07-25
    Issue Date: 2015-01-28 11:05:05 (UTC+8)
    Publisher: Amsterdam: Elsevier BV
    Abstract: 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 [0 0 1] 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.
    Relation: Journal of Alloys and Compounds 601, pp.14-18
    DOI: 10.1016/j.jallcom.2014.02.119
    Appears in Collections:[物理學系暨研究所] 期刊論文

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