Predictive ab-initio study of optoelectronic and magnetic properties of BaDyO3 new perovskite

dc.contributor.authorLabdelli, Abbes
dc.date.accessioned2023-09-03T05:13:00Z
dc.date.available2023-09-03T05:13:00Z
dc.date.issued2023
dc.description.abstractThe full potential linear augmented plane wave (FP-LAPW) method based on density functional theory (DFT), is used to study the structural, optoelectronic and magnetic properties of BaDyO3, in different phases: cubic (space group pm3m), Tetragonal (I4mcm), orthorhombic (Ibmm, pbnm and pnma) with both generalized gradient approximation (LSDA) as well as The DFT-D3 method who gives structural results very close to the experimental, and LSDA+U approaches, where U is on-site Coulomb interaction correction.. We have analyzed the structural parameters, total and partial densities of states. The results show a ferromagnetic ground state for BaDyO3 in LSDA+U due to the strong hybridization effect between Dy-4f and Ba-4f states. The integer value of the total magnetic moment is one of the significance of the semiconductor nature of this material. Furthermore, the results obtained, make the orthorhombic BaDyO3 a promising candidate for application in spintronic.ar
dc.identifier.issn2170-16X
dc.identifier.issn2588-2082
dc.identifier.urihttp://hdl.handle.net/123456789/14845
dc.language.isoenar
dc.publisherOum-El-Bouaghi Universityar
dc.subjectFP-LAPWar
dc.subjectmBJar
dc.subjectG-type antiferromagneticar
dc.subjectOrthorhombicar
dc.subjectElectronic structurear
dc.subjectLSDA+Uar
dc.titlePredictive ab-initio study of optoelectronic and magnetic properties of BaDyO3 new perovskitear
dc.typeArticlear
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