Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/11803
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dc.contributor.authorCeyhan, Eray-
dc.contributor.authorYağmurcukardeş, Mehmet-
dc.contributor.authorPeeters, François M.-
dc.contributor.authorŞahin, Hasan-
dc.date.accessioned2021-12-02T18:16:13Z-
dc.date.available2021-12-02T18:16:13Z-
dc.date.issued2021-
dc.identifier.issn2469-9950-
dc.identifier.issn2469-9969-
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.103.014106-
dc.identifier.urihttps://hdl.handle.net/11147/11803-
dc.description.abstractThe formation of lattice defects and their effect on the electronic properties of single-layer FeCl2 are investigated by means of first-principles calculations. Among the vacancy defects, namely mono-, di-, and three-Cl vacancies and mono-Fe vacancy, the formation of mono-Cl vacancy is the most preferable. Comparison of two different antisite defects reveals that the formation of the Fe-antisite defect is energetically preferable to the Cl-antisite defect. While a single Cl vacancy leads to a 1 mu(B) decrease in the total magnetic moment of the host lattice, each Fe vacant site reduces the magnetic moment by 4 mu(B). However, adsorption of an excess Cl atom on the surface changes the electronic structure to a ferromagnetic metal or to a ferromagnetic semiconductor depending on the adsorption site without changing the ferromagnetic state of the host lattice. Both Cl-antisite and Fe-antisite defected domains change the magnetic moment of the host lattice by -1 mu(B) and +3 mu(B), respectively. The electronic ground state of defected structures reveals that (i) single-layer FeCl2 exhibits half-metallicity under the formation of vacancy and Cl-antisite defects; (ii) ferromagnetic metallicity is obtained when a single Cl atom is adsorbed on upper-Cl and Fe sites, respectively; and (iii) ferromagnetic semiconducting behavior is found when a Cl atom is adsorbed on a lower-Cl site or a Fe-antisite defect is formed. Simulated scanning electron microscope images show that atomic-scale identification of defect types is possible from their electronic charge density. Further investigation of the periodically Fe-defected structures reveals that the formation of the single-layer FeCl3 phase, which is a dynamically stable antiferromagnetic semiconductor, is possible. Our comprehensive analysis on defects in single-layer FeCl2 will complement forthcoming experimental observations.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [117F095]; Flemish Science Foundation (FWO-Vl)FWOen_US
dc.description.sponsorshipComputational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure), and by Flemish Supercomputer Center (VSC). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. M.Y. was supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship.en_US
dc.language.isoenen_US
dc.publisherAmer Physical Socen_US
dc.relation.ispartofPhysical Review Ben_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectIron(II) chlorideen_US
dc.subjectFerromagnetic semiconductoren_US
dc.subjectIron compoundsen_US
dc.subjectChlorine compoundsen_US
dc.titleElectronic and magnetic properties of single-layer FeCl2 with defectsen_US
dc.typeArticleen_US
dc.institutionauthorCeyhan, Eray-
dc.institutionauthorYağmurcukardeş, Mehmet-
dc.institutionauthorŞahin, Hasan-
dc.departmentİzmir Institute of Technology. Photonicsen_US
dc.identifier.volume103en_US
dc.identifier.issue1en_US
dc.identifier.wosWOS:000606969400002en_US
dc.identifier.scopus2-s2.0-85099228095en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1103/PhysRevB.103.014106-
dc.authorwosidYagmurcukardes, Mehmet/AAV-4229-2021-
dc.identifier.wosqualityQ2-
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextWith Fulltext-
item.languageiso639-1en-
item.cerifentitytypePublications-
item.grantfulltextopen-
crisitem.author.dept04.04. Department of Photonics-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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