Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Abstract

This paper contains the comparative study of elastic, mechanical, electronic and optical response of RuCrX (X=Si, Ge, Sn). Three independent second order elastic constants are computed and elasto-mechanical stability is checked. Mechanical parameters depicts the flexible and ductile nature. These materials are hard and stiffer, difficult to compress and have an excellent bond stretching minimization phenomenon. The higher melting temperatures make them candidate for the high temperature environment like aerospace and construction industries. The band gap and density of states study reveal the non-magnetic metallic nature of all these alloys. In addition, the Fermi surfaces are also calculated. The imaginary part of dielectric response function confirms the utility in opto-electronic devices and sensors.