Electronic and magnetic properties of CoFe2O4 nanostructures: an ab-initio and Monte Carlo study

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dc.contributor.authorDuru, İzzet Paruğ
dc.date.accessioned2024-06-13T20:18:03Z
dc.date.available2024-06-13T20:18:03Z
dc.date.issued2022
dc.departmentMeslek Yüksekokulu, Gedik Meslek Yüksekokulu, Tıbbi Görüntüleme Teknikleri Programı
dc.description.abstractSub-magnetic ordering of CoFe2O4 spinel was elaborated through the electronic structure via ab-initio calculations. PBE-GGA was preferred to obtain band structure and density of states applying Hubbard correction. Considered magnetic states, including distinctive sub-orders, exhibited several band gaps and magnetic features. Applying the magnetic force theorem to the ground state solution, exchange coupling energies were obtained. We double-checked O(p)-Fe/Co(d) hybridizations and exchange energies of considered magnetic states contributing to FM/FiM phases. Co-O hybridizations were stronger than Fe-O. Rest couples, obviously overshadowed the contribution of oxygen-connected ions, herewith, assuring different strengths of exchange energy. Initially, FM coupled Co-Co and Fe-Fe pairs had the strongest values. Magnetocrystalline anisotropy had close-set values consistent with previous studies (0.09210385eV for Co-Co, AFM, and Fe-Fe, FM). Curie temperatures (T-c) were obtained from temperature-dependent normalized magnetization and magnetic susceptibility curves using the Monte Carlo method on a classical Heisenberg model. Exchange energies, magnetocrystalline anisotropy, and magnetic moments obtained from DFT calculations were implemented as inputs to the simulation process. The highest Tc was found to be 725 K for the FM sub-order state. Other states undergo a phase transition under 500 K and 445 K temperatures, respectively. Considered magnetic orders can occur concerning experimental conditions and production method/procedure of CoFe2O4 spinel ferrites.
dc.identifier.doi10.1016/j.physb.2021.413548
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85119406962
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.physb.2021.413548
dc.identifier.urihttps://hdl.handle.net/11501/1201
dc.identifier.volume627
dc.identifier.wosWOS:000744009400003
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorDuru, İzzet Paruğ
dc.institutionauthorid0000-0002-9227-2497
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B-Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMagnetic Force Theorem (MFT)
dc.subjectSuperexchange
dc.subjectMonte Carlo Simulation
dc.subjectCurie Temperature
dc.subjectFerrite Spinel
dc.subjectNanoparticles
dc.subjectGGA Plus U-PBE
dc.subjectMonte Carlo Methods
dc.subjectSpin Channels
dc.titleElectronic and magnetic properties of CoFe2O4 nanostructures: an ab-initio and Monte Carlo study
dc.typeArticle

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