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

buir.contributor.authorMamedov, Amirullah M.
buir.contributor.authorÖzbay, Ekmel
buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.epage19en_US
dc.citation.issueNumber1en_US
dc.citation.spage11en_US
dc.citation.volumeNumber544en_US
dc.contributor.authorKoç, H.en_US
dc.contributor.authorPalaz, S.en_US
dc.contributor.authorMamedov, Amirullah M.en_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.date.accessioned2020-02-21T05:53:30Z
dc.date.available2020-02-21T05:53:30Z
dc.date.issued2019-08-16
dc.departmentDepartment of Electrical and Electronics Engineeringen_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
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) Eg 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.en_US
dc.identifier.doi10.1080/00150193.2019.1598178en_US
dc.identifier.eissn1563-5112
dc.identifier.issn0015-0193
dc.identifier.urihttp://hdl.handle.net/11693/53459
dc.language.isoEnglishen_US
dc.publisherTaylor & Francisen_US
dc.relation.isversionofhttps://dx.doi.org/10.1080/00150193.2019.1598178en_US
dc.source.titleFerroelectricsen_US
dc.subjectAb-initio calculationen_US
dc.subjectStructural propertiesen_US
dc.subjectMechanical propertiesen_US
dc.subjectElectronic propertiesen_US
dc.titleElectronic and elastic properties of the multiferroic crystals with the Kagome type lattices -Mn3V2O8 and Ni3V2O8: First principle calculationsen_US
dc.typeArticleen_US
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