Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory
File Type:
PDFItem Type:
Journal ArticleDate:
2010Citation:
Allen, JP, Scanlon, DO, Watson, GW, Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory, PHYSICAL REVIEW B, 81, 16, 2010Download Item:
Electronic structure of mixed-valence silver oxide AgO from hybrid density-functional theory.pdf (Published (publisher's copy) - Peer Reviewed) 214.4Kb
Abstract:
Mixed-valence AgO has attracted attention due to its utility in battery technologies. Despite this, a nanoscopic understanding of its electronic structure has been lacking and there has been considerable controversy about the formal oxidation states of silver in the system. In this Rapid Communication we study the electronic structure of AgO using density functional theory: generalized gradient approximation (GGA) and a screened hybrid density functional (HSE). GGA is found to be unable to model the mixed valence of the material, resulting in an (AgO)-O-II symmetric structure. We show conclusively using HSE that the oxidation states of silver in AgO are Ag-I and Ag-III, and not Ag-I and Ag-II with holes on neighboring oxygen ions as had previously been predicted.
Sponsor
Grant Number
Science Foundation Ireland (SFI)
Author's Homepage:
http://people.tcd.ie/watsongDescription:
PUBLISHEDArticle Number: 161103
Type of material:
Journal ArticleCollections:
Series/Report no:
PHYSICAL REVIEW B81
16
Availability:
Full text availableKeywords:
Chemistry, oxidation statesSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.81.161103Licences: