First-principles calculation of the electronic and optical properties of Gd2FeCrO6 double perovskite: Effect of Hubbard U parameter

We have synthesized Gd$_{2}$FeCrO$_{6}$ (GFCO) double perovskite which is crystallized in a monoclinic structure with P2$_{1}/$n space group. The UV-visible and photoluminescence spectroscopic analyses confirmed its direct bandgap semiconducting nature. Employing experimentally obtained structural parameters first-principles calculation, we report the spin-polarized electronic band structure, charge carrier effective mass, density of states, distribution optical absorption property GFCO perovskite. effects on-site d-d Coulomb interaction energy (U$_{eff}$) on properties were investigated by applying range Hubbard U$_{eff}$ from 0 to 6 eV Fe-3d Cr-3d orbitals within generalized gradient approximation (GGA) GGA+U methods. When applied 1 5 eV, both up-spin down-spin structures observed be direct. masses also found enhance gradually U$_{eff} =$ but, these values anomalous for eV. These results suggest that should limited calculate structural, considering 3 theoretically calculated gap 1.99 matched well value 2.0 outcomes our finding imply most accurately localized keeping effect self-interaction error other almost negligible. Therefore, may recommend calculation might potential photocatalytic related solar applications.