Journal of New Technology and Materials
Volume 8, Numéro 1, Pages 126-138
2018-07-02
Optoelectronic And Magnetic Properties Of The Ortho-perovskite Gdruo3 Using Dft+u With Spin-orbit Coupling: Predictive Study
Authors : Labdelli Abbes . Meskine Said . Boukortt Abdelkader . Khenata Rabah .
Abstract
We 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.
Keywords
Perovskite; GdRuO3; Antiferromagnetic; mBJ correction; spin–orbits coupling
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