Experimental and first principle studies on electronic structure of BaTiO3

We have carried out photoemission experiments to obtain valence band spectra of various crystallographic symmetries of BaTiO3 system which arise as a function of temperature. We also present results of a detailed first principle study of these symmetries of BaTiO3 using generalized gradient approximation for the exchange-correlation potential. Here we present theoretical results of density of states obtained from DFT based simulations to compare with the experimental valence band spectra. Further, we also perform calculations using post density functional approaches like GGA + U method as well as non-local hybrid exchange-correlation potentials like PBE0, B3LYP, HSE in order to understand the extent of effect of correlation on band gaps of different available crystallographic symmetries (5 in number) of BaTiO3