First-principles study of half-metallic materials in double-perovskite A 2FeMO 6 (M = Mo, Re, and W) with IVA group elements set on the A-site position

Y. P. Liu, H. R. Fuh, Yin-Kuo Wang*

*此作品的通信作者

    研究成果: 雜誌貢獻期刊論文同行評審

    19 引文 斯高帕斯(Scopus)

    摘要

    In this work, calculations based on density functional theory were carried out with full structural optimization and using the generalized gradient approximation (GGA). In addition, the correlation effect (GGA+U) in the double-perovskite structure A 2BB′O 6 (A = Si, Ge, Sn, and Pb) is considered. As the valence electrons between IIA (s 2) and IVA (p 2) are similar, the IVA group of elements is settled on the A-site ion position with fixed BB′ combinations as FeM (M = Mo, Re, and W). The p-d hybridization with double exchange is the main course of the ferrimagnetic half-metallic properties. For M = Mo and Re, all compounds can be half-metallic (HM) materials, with Si 2FeReO 6 and Ge 2FeReO 6 recommended for the GGA+U process. For M = W, only A = Sn and Pb are suitable options for HM materials. However, considering that Si, Ge, Sn, and Pb are quite different from Sr, an examination of structural stability is needed. All compounds are found to be stable, except for the Si-based double-perovskite structure.

    原文英語
    頁(從 - 到)18032-18037
    頁數6
    期刊Journal of Physical Chemistry C
    116
    發行號34
    DOIs
    出版狀態已發佈 - 2012 八月 30

    ASJC Scopus subject areas

    • 電子、光磁材料
    • 能源(全部)
    • 物理與理論化學
    • 表面、塗料和薄膜

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