Investigation of Half-Heusler Compounds RhCrZ (Z = P, As, Sb, Sn): A First Principle Study

We have investigated the half-Heusler compounds RhCrZ (Z = P, As, Sb, Sn). The density functional theory (DFT) framework is employed for the study. We have found that structurally these compounds are stable with lattice constants less than 6.00 . Elastically, all the compounds are of ductile nature and anisotropic. We have computed their band gaps in both the spin-down and spin-up channels. It is revealed that they have spin-up channels conducting and spin-down channels having a band gap. Furthermore, investigation of optical properties shows that at lower energies compounds are more active.