Structural, Electronic, Magnetic and Optical Investigations of Half-Heusler Compounds YZSb (Z = Cr, Mn): FP-LAPW Method

Half-Heusler compounds YZSb (Z = Cr, Mn) are theoretically explored in the framework of density functional theory (DFT). We have investigated a number of different properties with the help of the WIEN2k simulation package. Equilibrium lattice constants fall in the range 6.0–7.0 A for both compounds. Elastic properties are also studied and it is found that the compound YCrSb is of brittle and YMnSb is of ductile nature as indicated by a number of parameters including Cauchy pressure, Pugh’s ratio and Poisson’s ratio. Electronically, these compounds are found to be half-metals as their spin-up states are semiconducting and hence 100% spin polarized at the Fermi level while spin-down states are conducting. The total magnetic moments are equal to 4μ B and 3.15μ B for YCrSb and YMnSb, respectively. The optical properties including dielectric function, reflectivity, refractive index, conductivity and absorption coefficients are calculated and discussed. Optical characteristics of the compounds hint that they are more active in the infrared region.