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Investigations of half-Heusler compounds CrScZ (Z = P, As, Sb): a density functional theory study

First principles investigations are performed to study the half-Heusler compounds CrScZ (Z = P, As, Sb). In our calculations the electronic exchange correlation energy is determined by two approaches, generalized gradient approximation (GGA) and generalized gradient approximation with additional Hubbard-U term for indulging on-site Coulomb interaction (GGA+U), independently. Equilibrium lattice constants are found to be in the range of 5.35–6.60 Å. It is revealed by the analysis of elastic properties that two of the compounds, CrScP and CrScAs, are ductile while the third compound, CrScSb, is brittle in nature in the GGA approach, but all the three compounds are predicted to be ductile in the GGA+U approach. The results of both calculations are shown for comparison. Half-metallicity of these compounds is verified, using both methods, by showing that the spin-down states are semiconducting while the spin-up states are conducting. These compounds possess relatively high total magnetic moments of about  ≈4μB. Several optical properties are also calculated that include the refractive index, extinction coefficient, reflectivity, conductivity, and absorption coefficient.