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.

First-Principles Investigations of Thermoelectric Behavior of RuCrX (X = Si, Ge, Sn)

“…The next important difference from already reported materials is in the behavior in density of states at valence band maxima and conduction band minima. The already reported materials do have a high density of states at band edges especially at valence band maxima while in this current research work the materials under study have the high density of states both at valence band maxima and conduction band minima . This peculiarity yields the negative Seebeck coefficient and makes these compounds superior than other ones.…”

“…The already reported materials do have a high density of states at band edges especially at valence band maxima while in this current research work the materials under study have the high density of states both at valence band maxima and conduction band minima. 29 This peculiarity yields the negative Seebeck coefficient and makes these compounds superior than other ones. These Heusler alloys are attractive as they are other than the combination of transition and rare earth metals.…”

“…They further proved these alloys stable by means of the elastic, mechanical, and reststrahlenband of these alloys for far-infrared and terahertz technology. 25 , 29 Interestingly these alloys are motivational in themselves as these are the Heusler alloys other than the combination of transition and rare earth metals.…”