Electronic and lattice vibrational properties of cubic BaHfO3 from first principles calculations

Through first principles calculations, we investigated the electronic structure and lattice vibrational properties of BaHfO3. The optimized lattice constant of BaHfO3 is in agreement with experimental and theoretical results. Our results show that cubic BaHfO3 is an insulator with an indirect band gap of 3.5 eV. Besides, the calculation using the screened exchange local density approximation (sX-LDA) has been performed with the predicted minimum gap of 5.3 eV. The phonon dispersion curves of BaHfO3 were also calculated. All positive phonon frequencies in the Brillouin zone were found, indicating the stability of BaHfO3 structure.