Hybrid functional band gap calculation of SnO6 containing perovskites and their derived structures

Abstract

We have studied the properties of SnO6 octahedra-containing perovskites and their derived structures using ab initio calculations with different density functionals. In order to predict the correct band gap of the materials, we have used B3LYP hybrid density functional, and the results of B3LYP were compared with those obtained using the local density approximation and generalized gradient approximation data. The calculations have been conducted for the orthorhombic ground state of the SnO6 containing perovskites. We also have expended the hybrid density functional calculation to the ASnO3/A׳SnO3 system with different cation orderings. We propose an empirical relationship between the tolerance factor and the band gap of SnO6 containing oxide materials based on first principles calculation.