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

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. - Graphical abstract: (a) Structure of ASnO₃ for orthorhombic ground state. The green ball is A (Ba, Sr, Ca) cation and the small (red) ball on edge is oxygen. SnO₆ octahedrons are plotted as polyhedron. (b) Band gap of ASnO₃ as a function of the tolerance factor for different density functionals. The experimental values of the band gap are marked as green pentagons. (c) ASnO₃/A'SnO₃ superlattices with two types cation arrangement: [001] layered structure and [111] rocksalt structure, respectively. (d) B3LYP hybrid functional band gaps of ASnO₃, [001] ordered superlattices, and [111] ordered superlattices of ASnO₃/A'SnO₃ as a function of the effective tolerance factor. Note the empirical linear relationship between the band gap and effective tolerance factor. - Highlights: • We report the hybrid functional band gap calculation of ASnO₃ and ASnO₃/A'SnO₃. • The band gap of ASnO₃ using B3LYP functional reproduces the experimental value. • We propose the linear relationship between the tolerance factor and the band gap