An ab initio approach to investigate the impact of Hubbard U correction on the physical properties of Gd2NiMnO6 double perovskite

Abstract

In this investigation, our research has investigated the impact of the Hubbard U parameter on the physical properties of Gd₂NiMnO₆ (GNMO) systematically. Implementation of Hubbard U correction on electronic band structure calculation determines that Ni-3d and Mn-3d orbitals are highly localized at U_eff = 1 eV. Furthermore, effective mass calculation determines the higher mobility of electrons compared to holes. The density of states determines the hybridization of different orbitals to form different electronic bands. Mulliken population analysis demonstrates the presence of both covalent and ionic bonds in GNMO, which is also indicated by the charge density distribution of GNMO double perovskite. The optical refractive index determines the static refractive index of 2.7. Plasmon frequency of 30.68 eV was determined using the energy loss spectrum. Finally, the elastic constant calculation of GNMO determines the mechanical stability, anisotropy, melting temperature of 1451 ± 300 K and elastic Debye temperature of 477 K of GNMO double perovskite. We believe that our research will help to estimate the other properties of GNMO at the atomic level and systematically investigate related double perovskites for which there is no accessible experimental data.