AVS 59th Annual International Symposium and Exhibition
    Actinides and Rare Earths Focus Topic Monday Sessions
       Session AC+MI+SS+TF-MoM

Invited Paper AC+MI+SS+TF-MoM3
Strong Correlations and the Electronic Structure of the Actinide Dioxides

Monday, October 29, 2012, 9:00 am, Room 006

Session: Electronic Structure and Spectroscopy of Actinides
Presenter: R.L. Martin, Los Alamos National Laboratory
Correspondent: Click to Email
The series of actinide dioxides (AnO2, An=Pa, ... Cm) are difficult challenges for electronic structure theory. The early members of the series are Mott insulators, the band gap corresponding to f-f transitions, while the later members, beginning with PuO2, are O2p -> An5f charge transfer insulators. I will review recent experimental results (X-ray absorption, photoemission and optical band gaps) which now allow us to distinguish among several many-body approximations to their electronic structure, including the SIC, DFT+U, DMFT+U and hybrid DFT (HSE) approaches.