Artykuł w czasopiśmie
Brak miniatury
Licencja
ClosedAccessDostęp zamknięty
 

Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study

Uproszczony widok
cris.lastimport.scopus2024-02-12T19:56:08Z
dc.abstract.enThe X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or AgIAgIIIO2, which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive phase transitions occur: the first-order phase transition occurs between 16.1 GPa and 19.7 GPa, and a second-order phase transition occurs at ca. 40 GPa. All polymorphic forms host the square planar [AgIIIO4] units typical of low-spin AgIII. The disproportionated Imma form persists at least up to 74.8 GPa, as indicated by Raman spectra. Theoretical hybrid density functional theory (DFT) calculations show that the first-order transition is phonon-driven. AgO stubbornly remains disproportionated up to at least 100 GPa—in striking contrast to its copper analogue–and the fundamental band gap of AgO is ∼0.3 eV at this pressure and is weakly pressure-dependent. Metallization of AgO is yet to be achieved.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorGrzelak, Adam
dc.contributor.authorDerzsi, Mariana
dc.contributor.authorJaroń, Tomasz
dc.contributor.authorSomayazulu, Maddury
dc.contributor.authorStruzhkin, Viktor
dc.contributor.authorGrochala, Wojciech
dc.contributor.authorGawraczyński, Jakub
dc.date.accessioned2024-01-25T16:35:08Z
dc.date.available2024-01-25T16:35:08Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.identifier.doi10.1021/ACS.INORGCHEM.7B00405
dc.identifier.issn0020-1669
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/115726
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofInorganic Chemistry
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titlePersistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study
dc.typeJournalArticle
dspace.entity.typePublication