Theoretical investigation of spontaneous polarization, electronic and optical properties of cubic perovskite BaHfO3

Abstract

Electronic, optical properties and spontaneous polarization of cubic perovskite BaHfO3 have been investigated using the Full Potential Linear Augmented Plane Wave method, implemented in the Wien2k code, in connection with the Generalized Gradient Approximation (GGA) and the Tran–Blaha modified Becke–Johnson exchange potential approximation (TB-mBJ). The calculation of band structure and density of state using TB-mBJ approach shows that the gap of BaHfO3 is direct and equal to 5.9 eV which is in good agreement with the experiment data (6.0 eV), compared with GGA which gives 3.9 eV. The absorption coefficient α (ω) and the complex dielectric function e (ω) are also investigated and predict that this compound can be effectively used in UV based optoelectronic devices. Furthermore, Using the PI approach, we can calculate the spontaneous polarization which is equal to 0.40 C/m2 and predict that is in the same order as the Ps of other perovskite.