A New Spin Gapless Semiconductors Family: Quaternary Heusler Compounds

Abstract: Using first-principles calculations, we investigate the band structures of a series of quaternary LiMgPdSn-type Heusler compounds. Our calculation results show that five compounds CoFeMnSi, CoFeCrAl, CoMnCrSi, CoFeVSi and FeMnCrSb possess unique electronic structures characterized by a half-metallic gap in one spin direction while a zero-width gap in the other spin direction showing spin gapless semiconducting behavior. We further analysis the electronic and magnetic properties of all quaternary Heusler alloys involved, and reveal a semi-empirical general rule (total valence electrons number being 26 or 28) for indentifying spin gapless semiconductors in Heusler compounds. The influences of lattice distortion and main-group element change have also been discussed.