Electronic and magnetic properties of Cr-Mn-Ni-Al compound with LiMgPdSb-type structure

• Type I AAC (CrMnNiAl) is found to be a new spin-gapless semiconductor.
• Type II AAC (MnCrNiAl) is a nearly spin-gapless semiconductor.
• Type II AAC (MnCrNiAl) has different conductive carrier in different spin channels.

We investigate the electronic and magnetic properties of Cr-Mn-Ni-Al compound with a LiMgPdSn-type structure in three different atomic arrangement configurations (AAC) by using the first-principles calculations. It was found that Cr-Mn-Ni-Al compound with type I AAC exhibits a spin-gapless semiconductive characteristic. The type II AAC is the most stable one and exhibits an especial band structure where the Fermi level slightly crosses the top of the valence bands in spin-up channel and the bottom of conductive bands in spin-down channel, which leads to the electronic transport with the spin-resolved carrier type. The Cr-Mn-Ni-Al compound shows an ordinary metallic behavior in type III AAC. The three nonequivalent atomic arrangement configurations of Cr-Mn-Ni-Al are all in ferromagnetic ground state under their equilibrium lattice parameters.