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A theoretical analysis of zero-field splitting of Mn2+doped Cs2NaLaCl6

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dc.contributor.authorAçıkgöz, Muhammed
dc.contributor.institutionAçıkgöz, Muhammed, Faculty of Arts and Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey
dc.date.accessioned2025-10-05T16:32:35Z
dc.date.issued2015
dc.description.abstractSubstitutions options for Mn2+doped single crystals of Cs<inf>2</inf>NaLaCl<inf>6</inf>at room temperature have been analyzed in detail using a semi-empirical superposition model (SPM) analysis. The presence of two structurally different Mn2+centers have been shown theoretically and structural mechanisms around these centers have been investigated through various modeling cases. Comparison of the theoretical and experimental ZFSPs values obtained from EPR measurements enables analysis of the structural distortions at the Na+and La3+sites. It is found that (MnCl<inf>5</inf>O)5-cluster model for Na+ion site and off-center displacement of Mn2+ion model for La3+ion site are suitable at the first center and the second center, respectively. It is shown that the structural situations after Mn2+doping into Cs<inf>2</inf>NaLaCl<inf>6</inf>can be reasonably explained within the framework of SPM calculations. © 2020 Elsevier B.V., All rights reserved.
dc.identifier.doi10.1016/j.jallcom.2014.08.218
dc.identifier.endpage436
dc.identifier.issn09258388
dc.identifier.scopus2-s2.0-84907572354
dc.identifier.startpage430
dc.identifier.urihttps://doi.org/10.1016/j.jallcom.2014.08.218
dc.identifier.urihttps://hdl.handle.net/20.500.14719/12800
dc.identifier.volume619
dc.language.isoen
dc.publisherElsevier Ltd
dc.relation.sourceJournal of Alloys and Compounds
dc.subject.authorkeywordsElectron Paramagnetic Resonance
dc.subject.authorkeywordsMn2+
dc.subject.authorkeywordsSpin Hamiltonian Parameters
dc.subject.authorkeywordsSuperposition Model (spm)
dc.subject.authorkeywordsIons
dc.subject.authorkeywordsParamagnetic Resonance
dc.subject.authorkeywordsSingle Crystals
dc.subject.authorkeywordsEpr Measurements
dc.subject.authorkeywordsIon Modeling
dc.subject.authorkeywordsSemi-empirical
dc.subject.authorkeywordsSpin Hamiltonian Parameters
dc.subject.authorkeywordsStructural Distortions
dc.subject.authorkeywordsStructural Mechanisms
dc.subject.authorkeywordsSuperposition Model
dc.subject.authorkeywordsZero-field Splittings
dc.subject.authorkeywordsStructural Analysis
dc.subject.indexkeywordsIons
dc.subject.indexkeywordsParamagnetic resonance
dc.subject.indexkeywordsSingle crystals
dc.subject.indexkeywordsEPR measurements
dc.subject.indexkeywordsIon modeling
dc.subject.indexkeywordsSemi-empirical
dc.subject.indexkeywordsSpin Hamiltonian parameters
dc.subject.indexkeywordsStructural distortions
dc.subject.indexkeywordsStructural mechanisms
dc.subject.indexkeywordsSuperposition model
dc.subject.indexkeywordsZero-field splittings
dc.subject.indexkeywordsStructural analysis
dc.titleA theoretical analysis of zero-field splitting of Mn2+doped Cs2NaLaCl6
dc.typeArticle
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dspace.entity.typePublication
local.indexed.atScopus
person.identifier.scopus-author-id14012440900

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