First-principles calculated spin-gapless semiconducting behavior in quaternary VCoHfGa and CrFeHfGa Heusler compounds

•Structural, electronic and magnetic properties of quaternary Heusler alloy [VCo,CrFe]HfGa were detected theoretically.•The quaternary Heusler alloy [VCo,CrFe]HfGa are (or are nearly) spin gapless semiconductors at the lowest energy state.•The ferromagnetic coupling plays an important role in magnetism.

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 0.8 eV and 0.6 eV 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.