Optoelectronic And Magnetic Properties Of The Ortho-perovskite Gdruo3 Using Dft+u With Spin-orbit Coupling

dc.contributor.authorLabdelli, Abbes
dc.contributor.authorMeskine, Said
dc.contributor.authorBoukortt, Abdelkader
dc.contributor.authorKhenata, Rabah
dc.date.accessioned2023-09-10T06:59:43Z
dc.date.available2023-09-10T06:59:43Z
dc.date.issued2018
dc.description.abstractWe 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.issn2170-161X
dc.identifier.issn2588-2082
dc.identifier.urihttp://hdl.handle.net/123456789/15334
dc.language.isoenar
dc.publisherOum-El-Bouaghi Universityar
dc.subjectPerovskitear
dc.subjectGdRuO3ar
dc.subjectAntiferromagneticar
dc.subjectmBJ correctionar
dc.subjectspin–orbits couplingar
dc.titleOptoelectronic And Magnetic Properties Of The Ortho-perovskite Gdruo3 Using Dft+u With Spin-orbit Couplingar
dc.title.alternativePredictive Studyar
dc.typeArticlear
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