Incommensurate phase transition and electronic properties of BaMnF4

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buir.contributor.authorMamedov, Amirullah M.
buir.contributor.authorÖzbay, Ekmel
buir.contributor.orcidÖzbay, Ekmel|0000-0003-2953-1828
dc.citation.issueNumber1en_US
dc.citation.spage12014en_US
dc.citation.volumeNumber613en_US
dc.contributor.authorPalaz, S.en_US
dc.contributor.authorŞimşek, Ş.en_US
dc.contributor.authorKoç, H.en_US
dc.contributor.authorBabayeva, R.en_US
dc.contributor.authorMamedov, Amirullah M.en_US
dc.contributor.authorÖzbay, Ekmelen_US
dc.coverage.spatialBükk, Hungaryen_US
dc.date.accessioned2020-01-24T08:24:58Z
dc.date.available2020-01-24T08:24:58Z
dc.date.issued2019
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.descriptionConference name:5th International Conference on Competitive Materials and Technology Processes, IC-CMTP 2018en_US
dc.descriptionDate of Conference: October 8-12, 2018en_US
dc.description.abstractWe present the ab initio study the electronic, mechanical and structural properties of BaMnF4. We duscuss the trends in the electronic and mechanical properties of BaMnF4 under pressure up to 80 GPa. BaMnF4 belongs to the family of BaMF4-type fluorides (M = Mn, Fe, Co, Ni, Mg, Zn) which share the same orthorhombic structure. The main focus of this study is to elaborate the changes brought about in the electronic and the structural properties by applied pressure. The calculated lattice parameters have been in agreement with the available experimental and theoretical value. Band gap of BaMnF4 in our calculation is about 2.0 eV, separating the empty upper-Hubbard t2g bands and occupied lower-Hubbard eg bands. The total and partial DOS corresponding to the electronic band structure are calculated. Comparative analysis of the results of these calculations shows that the band-gap energy of BaMnF4 decreases with increasing pressure and has a minima value at a critical pressure (appr. 65 GPa), after which it increases again. Some fundamental physical parameters such as elastic constants, bulk modulus, Poisson’s ratio, sound velocities and Debye temperature were calculated and interpreted, too.en_US
dc.identifier.doi10.1088/1757-899X/613/1/012014en_US
dc.identifier.issn1757-8981
dc.identifier.urihttp://hdl.handle.net/11693/52800
dc.language.isoEnglishen_US
dc.publisherIOPen_US
dc.relation.isversionofhttps://doi.org/10.1088/1757-899X/613/1/012014en_US
dc.source.titleIOP Conference Series: Materials Science and Engineeringen_US
dc.subjectBaMnF4en_US
dc.subjectMultiferroicen_US
dc.subjectIncommensurate phase transitionen_US
dc.subjectBand structureen_US
dc.titleIncommensurate phase transition and electronic properties of BaMnF4en_US
dc.typeConference Paperen_US

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