Slater Insulator Phase of X2 (X = Na, Li)IrO3: First Principles Calculation

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dc.contributor.authorKoc, Husnu
dc.contributor.authorPalaz, Selami
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:28:15Z
dc.date.available2024-12-24T19:28:15Z
dc.date.issued2021
dc.departmentSiirt Üniversitesi
dc.description.abstractIn the present work, the structural, electronic and mechanical properties of Na2IrO3 and Li2IrO3 have been investigated by means of first principles calculations. The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The structural optimization of these compounds has been performed by using VASP-code, and the lattice parameters and magnetic moments have been calculated. From our calculation, it has been determined that X2IrO3 (X = Na, Li) compounds for both spin up and spin down states are indirect wide gap semiconductor in nature. Considering the spin states from the electronic band structure and density of the state (DOS) of the Na (Li)(2)IrO3 compounds, it has been identified that E-g=1.824 (2.315) eV for spin up and E-g=1.558 (2.019) eV for spin down. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work.
dc.description.sponsorshipproject DPT-HAMIT; Turkish Academy of Sciences; [NATO-SET-193]
dc.description.sponsorshipThis work is supported by the projects DPT-HAMIT and NATO-SET-193. One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1080/10584587.2021.1921537
dc.identifier.endpage89
dc.identifier.issn1058-4587
dc.identifier.issn1607-8489
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85120609430
dc.identifier.scopusqualityQ3
dc.identifier.startpage80
dc.identifier.urihttps://doi.org/10.1080/10584587.2021.1921537
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6987
dc.identifier.volume220
dc.identifier.wosWOS:000724575500010
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofIntegrated Ferroelectrics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAb-initio calculations
dc.subjectmechanical properties
dc.subjectelectronic properties
dc.titleSlater Insulator Phase of X2 (X = Na, Li)IrO3: First Principles Calculation
dc.typeArticle

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