Issue
EPL
Volume 85, Number 1, January 2009
Article Number 17007
Number of page(s) 5
Section Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties
DOI http://dx.doi.org/10.1209/0295-5075/85/17007
Published online 16 January 2009
EPL, 85 (2009) 17007
DOI: 10.1209/0295-5075/85/17007

X-ray absorption branching ratio in actinides: LDA + DMFT approach

J. H. Shim, K. Haule and G. Kotliar

Department of Physics, Rutgers University - Piscataway, NJ 08854, USA

jishim@physics.rutgers.edu

received 23 September 2008; accepted in final form 3 December 2008; published January 2009
published online 16 January 2009

Abstract
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.

PACS
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.

© EPLA 2009