Optoelectronic And Magnetic Properties Of The Ortho-perovskite Gdruo3 Using Dft+u With Spin-orbit Coupling
| dc.contributor.author | Labdelli, Abbes | |
| dc.contributor.author | Meskine, Said | |
| dc.contributor.author | Boukortt, Abdelkader | |
| dc.contributor.author | Khenata, Rabah | |
| dc.date.accessioned | 2023-09-10T06:59:43Z | |
| dc.date.available | 2023-09-10T06:59:43Z | |
| dc.date.issued | 2018 | |
| dc.description.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. | ar |
| dc.identifier.issn | 2170-161X | |
| dc.identifier.issn | 2588-2082 | |
| dc.identifier.uri | http://hdl.handle.net/123456789/15334 | |
| dc.language.iso | en | ar |
| dc.publisher | Oum-El-Bouaghi University | ar |
| dc.subject | Perovskite | ar |
| dc.subject | GdRuO3 | ar |
| dc.subject | Antiferromagnetic | ar |
| dc.subject | mBJ correction | ar |
| dc.subject | spin–orbits coupling | ar |
| dc.title | Optoelectronic And Magnetic Properties Of The Ortho-perovskite Gdruo3 Using Dft+u With Spin-orbit Coupling | ar |
| dc.title.alternative | Predictive Study | ar |
| dc.type | Article | ar |