Electronic structure and optical properties of ordered compounds potassium tantalate and potassium niobate and their disordered alloys

The electronic energy band structure, site and angular momentum decomposed density of states (DOS) of cubic perovskite oxides KNbO3 and KTaO3 have been obtained from a first principles density functional based full potential linearized augmented plane wave (FLAPW) method within a generalized gradient approximation (GGA). The total DOS in valence region is compared with the experimental photo-emission spectra (PES). The calculated DOS is in good agreement with the experimental energy spectra and the features in the spectra are interpreted by comparison with the projected density of states (PDOS). The valence band PES is mainly composed of Nb-4d/Ta-5d and O 2p states in KNbO3 and KTaO3, respectively. Using the PDOS and the band structure we have analyzed the inter-band contribution to the optical properties of these materials. The real and imaginary parts of the dielectric function have been calculated and compared with experimental data. They are found to be in a reasonable agreement. The role of band structure on the optical properties have been discussed.