Electronic structure and density of states in hexagonal BaMnO3

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dc.contributor.authorHashimov, R. F.
dc.contributor.authorIsmayilova, N. A.
dc.contributor.authorMikailzade, F. A.
dc.contributor.authorDashdemirov, A. O.
dc.contributor.authorTrukhanov, A. V.
dc.contributor.authorTrukhanov, S. V.
dc.contributor.authorAliyev, Y. I.
dc.date.accessioned2025-10-29T11:13:20Z
dc.date.issued2018
dc.departmentFakülteler, Temel Bilimler Fakültesi, Fizik Bölümü
dc.description.abstractThe electronic structure and density of states (DOS) of BaMnO3 compound are studied in the framework of density functional theory (DFT) using the generalized gradient approximation (GGA) and local density approximation (LDA). A number of different exchange-correlation functionals including hybrid (PBE, PZ and BLYP) exchange techniques have been used. The results show that in ambient conditions, the compound has metallic structure. It has been found from DOS calculations that the overlapping of bands near the Fermi energy are mainly due to the 3d state of Mn atoms.
dc.description.sponsorshipScience Development Foundation under the President of the Repablic of Azerbaijan [EIF-KETPL-2-2015-1(25)-56/02/1]
dc.description.sponsorshipThis reseach was supported by the Science Development Foundation under the President of the Repablic of Azerbaijan (Grant No. EIF-KETPL-2-2015-1(25)-56/02/1).
dc.identifier.doi10.1142/S0217984918501865
dc.identifier.issn0217-9849
dc.identifier.issn1793-6640
dc.identifier.issue17
dc.identifier.orcid0000-0002-5388-4175
dc.identifier.orcid0000-0002-3153-5804
dc.identifier.orcid0000-0001-8980-044X
dc.identifier.orcid0000-0003-2294-4371
dc.identifier.orcid0000-0002-0265-6658
dc.identifier.orcid0000-0003-3430-9578
dc.identifier.orcid0000-0001-8896-2180
dc.identifier.scopus2-s2.0-85047937999
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S0217984918501865
dc.identifier.urihttps://hdl.handle.net/20.500.14854/6713
dc.identifier.volume32
dc.identifier.wosWOS:000435581300006
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publ Co Pte Ltd
dc.relation.ispartofModern Physics Letters B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20251020
dc.subjectDOS
dc.subjectDFT
dc.subjectGGA
dc.subjectLDA
dc.subjectBaMnO3
dc.titleElectronic structure and density of states in hexagonal BaMnO3
dc.typeArticle

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