Chong-Yang Zhang

Electronic structure reconstruction and low-energy optical response in La/Co-codoped BaTiO3: a first-principles study

BaTiO3 is a lead-free perovskite whose wide band gap limits its response to lower-energy photons. Spin-polarized GGA + U calculations were used here to examine the effect of simultaneous La substitution at Ba sites and Co substitution at Ti sites. For the La/Co-codoped model, the calculated gap decreases from 2.1728 eV...