Ab-initio investigation of electronic properties and magnetism of half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In)

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

    28 Scopus citations

    Abstract

    The electronic structures and magnetism of the half-Heusler alloys XCrAl (X=Fe, Co, Ni) and NiCrZ (Z=Al, Ga, In) have been investigated to search for new candidate half-metallic materials. Here, we predict that NiCrAl, and NiCrGa and NiCrIn are possible half-metals with an energy gap in the minority spin and a completely spin polarization at the Fermi level. The energy gap can be attributed to the covalent hybridization between the d states of the Ni and Cr atoms, which leads to the formation of bonding and antibonding peaks with a gap in between them. Their total magnetic moments are 1μ B per unit cell; agree with the Slater-Pauling rule. The partial moment of Cr is largest in NiCrZ alloys and moments of Ni and Al are in antiferromagnetic alignment with Cr. Meanwhile, it is also found that FeCrAl is a normal ferromagnetic metal with a magnetic moment of 0.25μ B per unit cell and CoCrAl is a semi-metal and non-magnetic.

    Original languageEnglish (US)
    Pages (from-to)200-206
    Number of pages7
    JournalPhysica B: Condensed Matter
    Volume403
    Issue number1
    DOIs
    StatePublished - Jan 1 2008

    Keywords

    • Band structure
    • Half-Heusler alloy
    • Half-metallicity

    ASJC Scopus subject areas

    • Electronic, Optical and Magnetic Materials
    • Condensed Matter Physics
    • Electrical and Electronic Engineering

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