Optical properties of BaTiO3 and its volume effects

Abstract

BaTiO₃ (BTO) is a typical studying object both in ferroelectrics and in material science. By the GW method, optical property of BTO is investigated, and its volume effect under the case of iso-strain is also studied. It is found that the results of excited states are closer to the experimental results with the consideration of electron-hole interaction in the framework of GW method. Considering the volume effect, we obtain that the red shift of the peaks of optical absorption occurs under the expansion of volume, and the blue shift appears when the BTO is compressed. At the same time, the polarization and the hybridization between d orbital of Ti atom and p orbital of O atom are enhanced for the case of volume expansion, however, things will be opposite under the compression of volume. Furthermore, the volume effect in the iso-strain case is less dramatic than in the iso-stress case.