Labdelli, AbbesMeskine, SaidBoukortt, AbdelkaderKhenata, Rabah2023-09-102023-09-1020182170-161X2588-2082http://hdl.handle.net/123456789/15334We have investigated the structural, magnetic, and optoelectronic properties of the ortho-perovskite GdRuO3 using the accurate full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The generalized gradient approach (GGA) was used to treat the exchange and correlation potential while the GGA+U was found to correct the deficiencies of the GGA. The Hubbard U was taken to be 6 eV (an experimental value). Besides, the modified Becke–Johnson (mBJ) exchange potential was also adopted along in combination with the GGA+U approach (mBJ+U) to enhance the description of the electronic structure. The A-type antiferromagnetic phase of the compound GdRuO3 is more stable than the other magnetic phases. The calculated magnetic moments in GdRuO3 were found to emerge especially from the Gd-4f states electrons. The different values semiconductor gap obtained respectively with GGA+U and mBJ+U were 1.4269 eV and 2.9039 eV. These values were increased at 3.5355 eV with the investigation of spin–orbit coupling effects (SOC) on the electronic structure. The mBJ+U+SOC approximation was also used to calculate the optical properties by determining the complex dielectric function from which are derived the other parameters.enPerovskiteGdRuO3AntiferromagneticmBJ correctionspin–orbits couplingArticle