Electronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculations

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dc.contributor.authorKoc, Husnu
dc.contributor.authorPalaz, Selami
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:23:54Z
dc.date.available2024-12-24T19:23:54Z
dc.date.issued2019
dc.departmentSiirt Üniversitesi
dc.description14th European Conference on the Applications of Polar Dielectrics (ECAPD) -- JUN 25-28, 2018 -- Moscow, RUSSIA
dc.description.abstractThe electronic, mechanical, and optical properties of the Kagome staircase compounds, Mn3V2O8 and Ni3V2O8, have been investigated using the VASP (Vienna ab-initio Simulation Program) that was developed within the density functional theory (DFT). The spin polarized generalized gradient approximation has been used for modeling exchange-correlation effects. The electronic band structures for both compounds and total and partial density of states corresponding to these band structures have been calculated. Spin up (spin down) E-g values for Mn3V2O8 and Ni3V2O8 compounds are 0.77 eV indirect (3.18 direct) and 1.58 eV indirect (0.62 eV) direct, respectively. The band gaps of both compound is in the d-d character. Bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropic factors, sound velocity, and Debye temperature were calculated and interpreted.
dc.description.sponsorshipTurkish Academy of Sciences
dc.description.sponsorshipOne of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1080/00150193.2019.1598178
dc.identifier.endpage19
dc.identifier.issn0015-0193
dc.identifier.issn1563-5112
dc.identifier.issue1
dc.identifier.scopus2-s2.0-85071038683
dc.identifier.scopusqualityQ4
dc.identifier.startpage11
dc.identifier.urihttps://doi.org/10.1080/00150193.2019.1598178
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5729
dc.identifier.volume544
dc.identifier.wosWOS:000481784800003
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofFerroelectrics
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAb-initio calculation
dc.subjectStructural properties
dc.subjectMechanical properties
dc.subjectElectronic properties
dc.titleElectronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculations
dc.typeConference Object

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