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A First-principles Study on Half-metallicity of LiCrSb/InSb Hybrid System

Journal of Magnetics, Volume 27, Number 3, 30 Sep 2022, Pages 233-237
T. Thuy Hoang (Department of Physics and Energy Harvest Storage Research Center, University of Ulsan), S. H. Rhim * (Department of Physics and Energy Harvest Storage Research Center, University of Ulsan), S. C. Hong * (Department of Physics and Energy Harvest Storage Research Center, University of Ulsan)
Abstract
It was recently predicted that alkali-metal-based half-Heusler compounds have robust half-metallicity with
wide band gaps (1.60-2.38 eV), and the half-metallicity is retained at surface and under severe strain. In this
study, we investigate the half-metallicity and electronic structure of the LiCrSb/InSb hybrid system to reveal
real applicability of an alkali-metal-based half-Heusler compound to spintronics using first-principles calculations.
Half-metallicity at the interface is well retained, and a proximate effect opens a gap in the minority spin
band of the InSb layer with band gaps of 0.55-0.65 eV. The whole LiCrSb/InSb hybrid system prefers magnetization
parallel to the plane.
Keywords: half-metals; half-Heusler; spintronics; wide band gap; first-principles calculation
DOI: https://doi.org/10.4283/JMAG.2022.27.3.233
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