G. Z. Xu, E. K. Liu, Y. Du, G. J. Li, G. D. Liu, W. H. Wang, G. H. Wu
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.
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http://arxiv.org/abs/1301.7488
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