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

• DOI: 10.1016/j.jmrt.2021.06.026
• Publication Date: 2021-06-17T05:37:54Z
• Authors: Subrata Das; M.D.I. Bhuyan; M.A. Basith
• Keywords: Monoclinic crystal system

We have synthesized Gd2FeCrO6 (GFCO) double perovskite which crystallized in monoclinic structure with P21/n space group. The UV–visible and photoluminescence spectroscopic analyses confirmed its direct band gap semiconducting nature. Here, by employing experimentally obtained structural parameters first-principles calculation, we reported the spin-polarized electronic structure, charge carrier effective masses, density of states, distribution optical absorption property GFCO perovskite. Moreover, effects on-site d–d Coulomb interaction energy (Ueff) on properties were investigated applying a range Hubbard Ueff parameter from 0 to 6 eV Fe-3d Cr-3d orbitals within generalized gradient approximation (GGA) GGA + U methods. Notably, when applied 1–5 eV, both up-spin down-spin structures observed be direct. masses also found enhance gradually = 1 eV–5 however, these values anomalous for eV. These results suggest that should limited calculate structural, Finally considering 3 theoretically calculated ~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.