Prediction of half-metallic properties for the Heusler alloys Mn 2 CrZ (Z=Al, Ga, Si, Ge, Sb): A first-principles study

Hongzhi Luo*, Zhiyong Zhu, Guodong Liu, Shifeng Xu, Guangheng Wu, Heyan Liu, Jingping Qu, Yangxian Li

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    82 Scopus citations

    Abstract

    First-principles FLAPW calculations were performed on the Mn 2 CrZ (Z=Al, Ga, Si, Ge and Sb) alloys. Based on these results we predict two half-metallic ferromagnets (HMFs) namely Mn 2 CrAl and Mn 2 CrSb, and also find an energy gap in Mn 2 CrGa which lies near the Fermi level. The energy gap lies in the majority spin band for Mn 2 CrAl and Mn 2 CrGa, whereas in the minority one for Mn 2 CrSb. The calculated total spin magnetic moments M t cal are -1μ B per unit cell for Mn 2 CrAl and Mn 2 CrGa, +1μ B per unit cell for Mn 2 CrSb and zero for Mn 2 CrSi and Mn 2 CrGe, which agree with the Slater-Pauling rule. The calculation indicates a large and localized magnetic moment of Cr at B site. This is meaningful for searching for new half-metallic antiferromagnets in Heusler alloys. The magnetic moment of Cr is found to increase with increasing atomic number of Z and is antiparallel to that of Mn. The change of Mn and Cr spin moments compensates each other and keeps the total spin moment as an integer when the Z atom is changed.

    Original languageEnglish (US)
    Pages (from-to)421-428
    Number of pages8
    JournalJournal of Magnetism and Magnetic Materials
    Volume320
    Issue number3-4
    DOIs
    StatePublished - Feb 1 2008

    Keywords

    • Band structure
    • Half-metallicity
    • Heusler alloy

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics

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