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Lattice Dynamics of KAgF3 Perovskite, Unique 1D Antiferromagnet

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cris.lastimport.scopus2024-02-12T20:57:40Z
dc.abstract.enTheoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a lowdimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching excellent correlation with experimental values (R2 > 0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order–disorder transition and it does not strongly impact the vibrational structure of the material.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDerzsi, Mariana
dc.contributor.authorMazej, Zoran
dc.contributor.authorGrochala, Wojciech
dc.contributor.authorKoteras, Kacper
dc.contributor.authorGawraczyński, Jakub
dc.date.accessioned2024-01-25T05:00:12Z
dc.date.available2024-01-25T05:00:12Z
dc.date.copyright2021-01-19
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number1
dc.description.versionFINAL_PUBLISHED
dc.description.volume3
dc.identifier.doi10.3390/CHEMISTRY3010007
dc.identifier.issn0366-7022
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/110920
dc.identifier.weblinkhttps://www.mdpi.com/2624-8549/3/1/7/pdf
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofChemistry Letters
dc.relation.pages94-103
dc.rightsCC-BY
dc.sciencecloudnosend
dc.subject.entheoretical modelling
dc.subject.ensilver fluorides
dc.subject.eninfrared spectra
dc.subject.enRaman spectra
dc.subject.enlow dimensional materials
dc.titleLattice Dynamics of KAgF3 Perovskite, Unique 1D Antiferromagnet
dc.typeJournalArticle
dspace.entity.typePublication