New Quaternary Half-Metallic Materials of the Zt − 28 Rule in LiMgPdSn-Type Heusler Alloys.
Jia, L. Y.
Zhao, R. B.
Shen, J. L.
Yuan, L. Y.
Li, G. K.
Zhen, C. M.
Hou, D. L.
Xu, J. L.
RANDOM access memory
AB initio quantum chemistry methods
Journal of Superconductivity & Novel Magnetism; Apr2018, Vol. 31 Issue 4, p1067-1072, 6p
This paper presents first-principles calculations with the full-potential linearized augmented plane-wave method to study a series of LiMgPdSn-type Heusler alloys. The chemical formula is XX′YZ, where X = Fe, Co, or Ni; X′ = Mn; Y = Cu or Zn; and Z = Si, Al, Ga, or Ge. Eight compounds are found to be half-metallic magnets and obey the Slater-Pauling rule with the total number of valence electrons (Zt) of 28. The half-metallic band gap in CoMnZnSi compounds reaches its maximum of 0.66 eV. CoMnCuGe and CoMnZnGa can be transformed from a quasi-half-metallic alloy to a half-metallic alloy by employing sufficient compression stress. [ABSTRACT FROM AUTHOR]
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