Abstract
Double perovskites (DP’s) are important for understanding the diverse physical properties arising from strongly correlated interactions. According to experimental observations, the DP’s A2SmRuO6 (A = Ba & Sr) are insulators; however, first-principles calculations using GGA approximations show that they are metallic. We observed a band gap (Eg) opening of 1.3 eV for Ba2SmRuO6 (BSRO) and 1.4 eV for Sr2SmRuO6 (SSRO) upon the insertion of Hubbard parameter (U) in the theoretical computations for accounting the electron-electron interactions. Further investigations using core-level spectroscopy reveal Eg of 1.05 eV for BSRO and 0.85 eV for SSRO. Furthermore, the calculations for Δ (charge transfer energy), U (coulomb repulsion energy), and W (bandwidth) from the combined spectra show U < Δ and U/W > 1.15, which confirms these compounds be classified as Mott-Hubbard insulators. These results expand our understanding of the strongly correlated compounds around the Fermi level, which might have applications in optoelectronics.
Published Version
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