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.