Electronic band structure and optical properties of Srn+1TinO3n+1 Ruddlesden-Popper homologous series

State-of-the-art calculations of electronic band structures. density of states and frequency-dependent optical properties have been reported for Srn+1TinO3n+1 (n = 1, 2, 3, infinity) compounds. These materials possess indirect wide energy band gaps. The frequency dependent optical properties of n = 112.3 compounds show considerable anisotropy and positive birefringence. The conduction band minimum is is originates from Ti-d states. while the valence band maximum is governed by O-p states. The bandwidth of the Ti-d states is responsible for the decrease in the energy band gap as n changes from 1 to 2, 3 and infinity. We have analyzed the degree of hybridization on the basis of the ratio of the orbital overlapping Within the muffin tin sphere.