Structural, electronic, optical and thermodynamic properties of Sr xCa 1− xO, Ba xSr 1− xO and Ba xCa 1− xO alloys

Abstract

The structural, electronic, optical and thermodynamic properties of Sr x Ca 1− x O, Ba x Sr 1− x O and Ba x Ca 1− x O ternary alloys in NaCl phase were studied using pseudo-potential plane-wave method within the density functional theory. We modeled the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. The dependence of the lattice parameters, band gaps, dielectric constants, refractive indices, Debye temperatures, mixing entropies and heat capacities on the composition x were analyzed for x = 0, 0.25, 0.50, 0.75 and 1. The lattice constant for Sr x Ca 1− x O and Ba x Sr 1− x O exhibits a marginal deviation from the Vegard's law, while the Ba x Ca 1− x O lattice constant exhibits an appreciable upward bowing. A strong deviation of the bulk modulus from linear concentration dependence was observed for the three alloys. The microscopic origins of the gap bowing were detailed and explained. The composition dependence of the dielectric constant and refractive index was studied using different models. The thermodynamic stability of these alloys was investigated by calculating the phase diagram. The thermal effect on some macroscopic properties was investigated using the quasi-harmonic Debye model. There is a good agreement between our results and the available experimental data for the binary compounds which may be a support for the results of the ternary alloys reported here for the first time.