X-ray absorption branching ratio in actinides: LDA + DMFT approachJ. H. Shim, K. Haule and G. Kotliar
Department of Physics, Rutgers University - Piscataway, NJ 08854, USA
received 23 September 2008; accepted in final form 3 December 2008; published January 2009
published online 16 January 2009
To investigate the X-ray absorption (XAS) branching ratio from the core 4d to valence 5f states, we set up a theoretical framework by using a combination of density functional theory in the Local Density Approximation and Dynamical Mean-Field Theory (LDA + DMFT), and apply it to several actinides. The results of the LDA + DMFT reduces to the band limit for itinerant systems and to the atomic limit for localized f electrons, meaning a spectrum of 5f itinerancy can be investigated. Our results provides a consistent and unified view of the XAS branching ratio for all elemental actinides, and is in good overall agreement with experiments.
78.70.Dm - X-ray absorption spectra.
71.10.-w - Theories and models of many-electron systems.
71.27.+a - Strongly correlated electron systems; heavy fermions.
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