Structural, elastic, electronic and chemical bonding properties of AB (A = Sc, Y, La; B = N, P, As, Sb, Bi) from first principles

Bonding nature as well as structural, elastic and electronic properties of the cubic AB (A = Sc, Y, La and B = N, P, As, Sb, Bi) binary compounds have been calculated using a full-potential linearized augmented plane wave method (FP-LAPW) method within the density functional theory. Structural parameters are in good agreement with the available experimental and theoretical results. Lattice constant varies inversely to bulk modulus. The elastic constants are obtained by calculating the total energy versus volume conserving strains using the Charpin model. From the elastic parameter, it is inferred that these compounds are elastically stable and brittle in nature. Bonding nature in these compounds is discussed via the electron density plots. The calculated bandgaps by the modified Becke–Johnson potential are in fairly good agreement to the available experimental results and much better than the previous calculations.