Theoretical prediction of half-metallic materials in double perovskites Sr2Cr(Co)B'O6 (B' = Y, La, Zr, and Hf) and Sr 2V(Fe)B'O6 (B' = Zr and Hf)

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

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    16 Citations (Scopus)

    Abstract

    In this work, we have investigated stable half-metallic materials of the double perovskites Sr2B B'O6: Sr2Cr(Co) B'O6 (B' = Y, La, Zr and Hf) and Sr2V(Fe) B'O6 (B' = Zr and Hf). Based on the density functional theory, the calculations are conducted with full structural optimization. Generalized gradient approximation (GGA) and additional correlation effect (GGA+U) are used. In the GGA+U scheme, the energy gaps of Sr2CoZrO6 are opened in both spin-channels and become ferromagnetic insulators (FM-Is); Sr 2CoZrO6, Sr2CoHfO6, Sr 2FeZrO6, and Sr2FeHfO6 transfer from low-spin state to high-spin state. The half metallicity are attributed by the double-exchange interaction mechanism via the B(t2g)-O(2p)-B'(t 2g) π-bounding. Crown

    Original languageEnglish
    Pages (from-to)289-294
    Number of pages6
    JournalJournal of Alloys and Compounds
    Volume586
    DOIs
    Publication statusPublished - 2014 Jan 1

    Keywords

    • Double perovskite structure
    • First-principle density functional Theory
    • Half-metallic materials

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Mechanical Engineering
    • Metals and Alloys
    • Materials Chemistry

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