First-principles investigation of electronic and structural properties and bowing parameters in SrFClxBr1-x alloy

摘要

The first ab initio calculations have been performed to study the structural and electronic properties of technologically important SrFClxBr1-x quaternary alloys ( for x equal to 0.0, 0.25, 0.5, 0.75 and 1.0) using the full-potential linearized augmented-plane-wave method within density-functional theory. The Perdew et al generalized-gradient approximation (GGA96), which is based on exchange-correlation energy optimization, is utilized to optimize the internal parameters by relaxing the atomic positions in the force directions and to calculate the total energy. Both the Engel-Vosko's generalized-gradient approximation (EV-GGA), which optimizes the exchange-correlation potential, and GGA96 are used for band structure calculations. The effect of composition on the equilibrium volume, cohesive energy, band gap and mean values of the bond length, shows nonlinear dependence, but on the bulk modulus it exhibits nearly linear concentration dependence (LCD). The results obtained show that the quaternary alloy of interest could be an appropriate material for using in an optical apparatus.