Tetragonal and uniaxial strains in pristine and doped half-Heusler AuMnSn alloy

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Using the first-principles density functional theory calculations, we examined the effect of tetragonal strain (t-strain) and uniaxial strain (u-strain) on the electronic and magnetic properties of pristine and Sb-doped half-Heusler AuMnSn alloy. Our result shows that ferromagnetic half-Heusler AuMnSn (AMS) exhibits half metallic ferromagnetism (HMF) only from −8% to −10% u-strain. On the other hand, the Sb-doped half-Heusler AuMnSn (AMSS) exhibits HMF from −2% to 4% t-strain and from −4% to 2% u-strain while the width of the minority spin band gap remains unaltered. We also observed changes in the magnetic moments as the applied strain changes from compressive to tensile strain. Our result suggests the possibility of epitaxial growth of thin-film of half-metallic AMSS on a semiconductor substrate, even with a small lattice mismatch.