AVS 58th Annual International Symposium and Exhibition
    Actinides and Rare Earths Focus Topic Wednesday Sessions
       Session AC+MI-WeA

Paper AC+MI-WeA9
Actinide Dioxides under Pressure

Wednesday, November 2, 2011, 4:40 pm, Room 209

Session: Magnetic and Electron Correlation Effects in Actinides and Rare Earths
Presenter: Leon Petit, Daresbury Laboratory, UK
Correspondent: Click to Email
The self-interaction corrected local spin density approximation is used to investigate the oxidation of actinide dioxides under pressure. The methodology enables us to determine the ground state valency configuration of the actinide 5f electrons and to study the localization/delocalization transition that occurs under pressure. We argue that this delocalization facilitates the oxidation of the actinide dioxides and present results for the estimated transition pressures.