期刊
EPL
卷 102, 期 1, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1209/0295-5075/102/17007
关键词
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资金
- National Natural Science Foundation of China [51171207, 51071172]
- National Basic Research Program of China (973 Programs) [2012CB619405]
By 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 spill direction while they have a zero-width gap in the other spin direction showing a spin gapless semiconducting behavior. We further analyse the electronic and magnetic properties of all quaternary Hensler alloys involved, and reveal a semi-empirical general rule (the total valence electrons number should be 26 or 28) for indentifying spin gapless semiconductors in Hensler compounds. The influences of lattice distortion and main-group element change have also been discussed. Copyright (C) EPLA, 2013
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