First-principles study of electronic structure, chemical bonding, and optical properties of cubic SrHfO3

Electronic structure and optical properties of SrHfO3 are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. From the density of states (DOS) as well as charge density studies, we find that the bonding between Sr and HfO3 is mainly ionic and that HfO3 entities bond covalently. The complex dielectric functions are calculated, which are in good agreement with the available experimental results. The effect of the spin–orbit coupling on the optical properties is also investigated and found to be quite small.