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First-principles calculations using the plane-wave pseudopotential methodwithin the generalized gradient approximation method were performed to studythe pressure dependence of the structural, elastic, electronic and opticalproperties for the half-Heusler compounds ScPtSb and YPtSb in a cubicMgAgAs-type structure. The calculations were performed with the inclusion ofspin-orbit coupling. The calculated equilibrium lattice parameters are in goodagreement with the available experimental and theoretical values. The crystalrigidity and mechanical stability were discussed using the elastic constantsand related parameters, namely bulk modulus, shear modulus, Debye temperature,Poisson's coefficient, Young's modulus and isotropic sound velocities. Thecalculated electronic band structures show that ScPtSb has an indirect gap of$\Gamma-X $ type, whereas YPtSb has a direct band gap of $\Gamma -\Gamma $type. Furthermore, the effect of pressure on the optical properties, namely thedielectric function, absorption spectrum, refractive index, extinctioncoefficient, reflectivity and energy-loss spectrum is investigated for bothcompounds ScPtSb and YPtSb.

Structural, elastic, electronic and optical properties of the half-Heusler ScPtSb and YPtSb compounds under pressure