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

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    19 Citations (Scopus)


    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.

    Original languageEnglish
    Pages (from-to)18032-18037
    Number of pages6
    JournalJournal of Physical Chemistry C
    Issue number34
    Publication statusPublished - 2012 Aug 30

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Energy(all)
    • Physical and Theoretical Chemistry
    • Surfaces, Coatings and Films


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