Abstract
By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the structural, electronic and magnetic properties of LiMgPdSn-type quaternary Heusler alloy CrFeHfGa and VCoHfGa were detected compressively. The results reveal that the two alloys are (or are nearly) potential spin gapless semiconductors with a magnetic moment of 3 μB per primitive cell and the minority-spin gap of 0.8eV and 0.6eV at Fermi level (ɛF) during the rate of lattice change of about −5%, respectively. We deduce that the ferromagnetic coupling among transitional metals plays an important role in magnetism of Heusler alloy [CrFe,VCo]HfGa.
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