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arXiv · 1506.03297

A first-principle study of half-Heusler alloys CKMg and SiKMg

Gang Lei·Xiao-Xiong Liu·Lei Li·Qiang Gao·Xian-Ru Hu·Jian-bo Deng
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Abstract

The structural, electronic, and magnetic properties of half-Heusler alloys CKMg and SiKMg are studied by using first-principle density functional theory. The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with the magnetic moment of 1 $\mu_B$ per formula unit at equilibrium lattice constant. The magnetic moment mainly originates from the strong spin-polarization of $p$ electrons of Si atom and partial involvement of $d$ electrons of K atom. The half-metallic gap is 0.105 eV. The robustness of half-metallic against the lattice constants for SiKMg is also calculated. CKMg alloy is nearly half-metallic with a spin polarization of 99.99 \%\ at equilibrium lattice constant, but it is a good half-metallic alloy when a low pressure is applied. This shows CKMg is a very promising spintronic functional material.

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Gang Lei, Xiao-Xiong Liu, Lei Li, Qiang Gao, Xian-Ru Hu, Jian-bo Deng. 2015-06-10. A first-principle study of half-Heusler alloys CKMg and SiKMg. https://arxiv.org/abs/1506.03297

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