Abstract
X-ray photoemission spectroscopy (XPS) measurements of double perovskite oxides, Ba2GdTaO6 and Sr2GdTaO6 are performed in the energy window of 0–1300 eV. Density functional theory calculations are initiated with the Vienna ab initio Simulation Package to understand the electronic structure of the systems. The calculated DOS has been compared with the experimental valence band XPS spectra. It has been observed that the Ta-5d and O-2p states are hybridized in the valence band. The chemical shifts of these compounds suggest a mixed ionic and covalent character of the bonds, which has been used to explain the electrical conduction mechanism of the systems. The calculated ratio of the spin-orbit interaction energy for Ba 3d and 4d states matches well with the observed experimental results.
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