Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/11549
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dc.contributor.authorBaşkurt, Mehmet-
dc.contributor.authorNair, Rahul R.-
dc.contributor.authorPeeters, François M.-
dc.contributor.authorŞahin, Hasan-
dc.date.accessioned2021-11-06T09:54:38Z-
dc.date.available2021-11-06T09:54:38Z-
dc.date.issued2021-
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d1cp00293g-
dc.identifier.urihttps://hdl.handle.net/11147/11549-
dc.description.abstractIn this study, it is predicted by density functional theory calculations that graphene-like novel ultra-thin phases of manganese fluoride crystals, that have nonlayered structures in their bulk form, can be stabilized by fluorination of manganese dichalcogenide crystals. First, it is shown that substitution of fluorine atoms with chalcogens in the manganese dichalcogenide host lattice is favorable. Among possible crystal formations, three stable ultra-thin structures of manganese fluoride, 1H-MnF2, 1T-MnF2 and MnF3, are found to be stable by total energy optimization calculations. In addition, phonon calculations and Raman activity analysis reveal that predicted novel single-layers are dynamically stable crystal structures displaying distinctive characteristic peaks in their vibrational spectrum enabling experimental determination of the corresponding phases. Differing from 1H-MnF2 antiferromagnetic (AFM) large gap semiconductor, 1T-MnF2 and MnF3 single-layers are semiconductors with ferromagnetic (FM) ground state.en_US
dc.description.sponsorshipComputational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H. S. Acknowledges financial support from the TUBITAK under the project number 117F095. H. S. acknowledges support from Turkish Academy of Sciences under the GEBIP program.en_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectManganese compoundsen_US
dc.titleUltra-thin structures of manganese fluorides: conversion from manganese dichalcogenides by fluorinationen_US
dc.typeArticleen_US
dc.authorid0000-0002-6189-6707-
dc.authorid0000-0001-7181-6814-
dc.departmentİzmir Institute of Technology. Photonicsen_US
dc.identifier.volume23en_US
dc.identifier.issue17en_US
dc.identifier.startpage10218en_US
dc.identifier.endpage10224en_US
dc.identifier.wosWOS:000641719700001en_US
dc.identifier.scopus2-s2.0-85105574384en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1039/d1cp00293g-
dc.identifier.pmid33881066en_US
dc.authorwosidSahin, Hasan/C-6267-2016-
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.fulltextWith Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Photonics / Fotonik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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