Structural and Elasto-Mechanical Properties of Half Heusler Alloy CoHfBi as Ferromagnetic Semiconductor

Abstract

Herein, we have explored Half Heusler Alloy CoHfBi under the density functional theory is simulated using the Wein2k package. The structural characterization we had done in two different phases, i.e., spin polarised, and non-spin polarised which suggests that the CoHfBi alloy stable in spin polarised phase in Y2 type structure. Ab-Initio calculations are helpful to examine the dependence of the global properties of Heusler alloys on atomic composition and crystal structure since these properties are sensitive to local geometry and composition. The mechanical and structural properties of CoHfBi are studied in this paper using the ab-initio simulation results. The electronic property reveals that CoHfBi alloy exhibits semiconductor behaviour under modified version of Beck-Johnson potential (mBJ). Second order elastic constants and other elastic module were calculated. The calculated mechanical parameters exposed the ductile anisotropic nature of CoHfBi. The global properties of Heusler alloys are sensitive to local geometry and composition; therefore, to study their dependence on atomic composition and crystal structure, ab-Initio calculations are useful. These alloys exhibit novel properties which is 100% spin polarization, high Curie temperature and semiconducting ferromagnetic properties that inspired us to design the new half-Heusler CoHfBi alloy.