Incommensurate Phase Transition and Electronic Properties of BaMnF4

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dc.authoridbabaeva, rena/0000-0002-3170-0689
dc.contributor.authorPalaz, Selami
dc.contributor.authorSimsek, Sevket
dc.contributor.authorKoc, Husnu
dc.contributor.authorBabayeva, Rena
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:23:59Z
dc.date.available2024-12-24T19:23:59Z
dc.date.issued2019
dc.departmentSiirt Üniversitesi
dc.description5th International Conference on Competitive Materials and Technology Processes (ic-cmtp) -- OCT 08-12, 2018 -- Miskolc-Lillafured, HUNGARY
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 t(2g) bands and occupied lower-Hubbard e(g) 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.
dc.identifier.doi10.1088/1757-899X/613/1/012014
dc.identifier.issn1757-8981
dc.identifier.scopus2-s2.0-85075111026
dc.identifier.scopusqualityN/A
dc.identifier.urihttps://doi.org/10.1088/1757-899X/613/1/012014
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5798
dc.identifier.volume613
dc.identifier.wosWOS:000562600500014
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartof5th International Conference on Competitive Materials and Technology Processes
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.subjectBaMnF4
dc.subjectmultiferroic
dc.subjectincommensurate phase transition
dc.subjectband structure
dc.titleIncommensurate Phase Transition and Electronic Properties of BaMnF4
dc.typeConference Object

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