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Charge ordering mechanism in silver difluoride

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dc.abstract.enUsing density functional theory, a competition between the Mott-Hubbard and intervalence charge transfer mechanism of electron localization is revealed in AgF2, an important silver analog of oxocuprates. We show that at reduced temperature and electron correlations AgF2 becomes metallic and dynamically unstable with respect to soft phonon modes that promote charge ordering. The charge density wave (CDW) instability is closely related to the Kohn anomaly and Fermi surface nesting. The long advocated KBrF4-type CDW Ag1+/3+F2 structure and its facile transformation to the ground state Ag2+F2 phase is explained. Our results point to an intimate interplay between lattice, charge, and spin degrees of freedom in this seemingly simplistic binary metal fluoride.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorDerzsi, Mariana
dc.contributor.authorTokár, Kamil
dc.contributor.authorGrochala, Wojciech
dc.contributor.authorPiekarz, Przemysław
dc.date.accessioned2024-01-24T19:12:27Z
dc.date.available2024-01-24T19:12:27Z
dc.date.issued2022
dc.description.financePublikacja bezkosztowa
dc.description.number8
dc.description.volume105
dc.identifier.doi10.1103/PHYSREVB.105.L081113
dc.identifier.issn2469-9950
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/102958
dc.identifier.weblinkhttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.105.L081113
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofPhysical Review B
dc.relation.pagesL081113
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enFluorine compounds
dc.titleCharge ordering mechanism in silver difluoride
dc.typeJournalArticle
dspace.entity.typePublication