Investigating the electronic, elastic, mechanical, anisotropic, and optical aspects of Sc2RuZ (Z: Al, Ga, and In) full Heusler alloys from the first principles

Abstract

The electronic, elastic, mechanical, and optical features of the Sc2RuZ (Z: Al, Ga, and In) L21 type full Heusler alloys have been investigated via first principles for the first time. The electronic, elastic, and optical properties were calculated within generalized gradient approximation (GGA) based on Perdew–Burke–Ernzerhof (PBE) exchange-correlation. The electronic band structure of all alloys shows metallic properties with overlapping valence and conduction bands. Moreover, the calculated elastic constants have proved the mechanical stability of all alloys. The simulated results of bulk, shear, and Young's moduli have displayed a diminishing in Sc2RuGa → Sc2RuAl → Sc2RuIn order. The calculated Pugh's ratios prove the ductile characteristics of all alloys, which also have clear elastic anisotropy. The optical properties, namely the dielectric function, conductivity, refractivity, reflectivity, loss function, and absorption have also been calculated and explained in detail.