Electronic Structure of Conventional Slater Type Antiferromagnetic Insulators: AIrO3 (A=Sr, Ba) Perovskites

Basit Öğe Kaydı
dc.contributor.authorKoc, Husnu
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:09:46Z
dc.date.available2024-12-24T19:09:46Z
dc.date.issued2022
dc.departmentSiirt Üniversitesi
dc.descriptionJoint 6th International Conference on Competitive Materials and Technology Processes, IC-CMTP 2021 and 2nd European Conference on Silicon and Silica Based Materials, EC-SILICONF 2021 -- 4 October 2021 through 8 October 2021 -- Miskolc-Lillafured -- 181622
dc.description.abstractThe structural, mechanical, and electronic properties of Perovskite BaIrO3 and SrIrO3 compounds based on the density functional theory (DFT) have been examined in four different structures (C2/c, R-3m, P6_3/mmc and Pm-3m) and Pnma structure, respectively. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. As a result of spin polarized calculations, it has been observed that BaIrO3 compound showed magnetic properties in C2/c and R-3m structures, but not in Pm-3m and P6_3/mmc structures. SrIrO3 compound also shows magnetic properties in Pnma structure. The elastic constants have been calculated using the strain-stress method and the other related quantities (the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature) have also been estimated. In electronic band structure calculations, while Pm-3m and P6_3/mmc structures of NaIrO3 compound are metallic and semiconductor (Eg = 1.190 eV indirect), respectively, while C2/c and R-3m structures showing magnetic properties are metallic in spin down state and semiconductor (Eg=0.992 eV indirect and Eg=0.665 eV direct, respectively) in the spin up state. The Pmna structure in the SrIrO3 compound is a semiconductor in both spin states (Eg=0.701 eV “0.632 eV” indirect in the spin up “spin down”). © 2022 Institute of Physics Publishing. All rights reserved.
dc.description.sponsorshipDPT-HAMIT, (NATO-SET-193); Türkiye Bilimler Akademisi
dc.identifier.doi10.1088/1742-6596/2315/1/012033
dc.identifier.issn1742-6588
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85136332599
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org10.1088/1742-6596/2315/1/012033
dc.identifier.urihttps://hdl.handle.net/20.500.12604/3752
dc.identifier.volume2315
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherInstitute of Physics
dc.relation.ispartofJournal of Physics: Conference Series
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.titleElectronic Structure of Conventional Slater Type Antiferromagnetic Insulators: AIrO3 (A=Sr, Ba) Perovskites
dc.typeConference Object

Dosyalar

Koleksiyon

Scopus İndeksli Yayınlar Koleksiyonu