Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy

Abstract

This paper presents the strain effects on the structural, electronic and phonon properties of a newly proposed SrBaSn half Heusler compound. Since it is stable considering chemical thermodynamics, we tested its strength against uniform strain w.r.t phonon spectrum and it produces a direct bandgap of 0.7 eV. The direct bandgap reduces to 0.19 eV at −12% strain beyond which the structure is unstable. However, an indirect gap of 0.63 eV to 0.39 eV is observed in the range of +5% to +8% strain and afterwards the strain application destabilizes the structure. From elastic parameters, the ductile nature of this material is observed.

Keywords

• electronic structure
• half Heusler alloys
• phonon properties
• elastic constants