Multiplet effects in the electronic structure of -Pu, Am and their compoundsA. Shick1, J. Kolorenc1, 2, L. Havela3, V. Drchal1 and T. Gouder4
1 Institute of Physics, ASCR - Na Slovance 2, CZ-18221 Prague, Czech Republic
2 Department of Physics, North Carolina State University - Raleigh, NC 27695, USA
3 Department of Condensed Matter Physics, Faculty of Mathematics and Physics, Charles University - Ke Karlovu 5, CZ-12116 Prague, Czech Republic
4 European Commission, Joint Research Centre, Institute for Transuranium Elements - Postfach 2340, 76125 Karlsruhe, Germany
received 31 July 2006; accepted in final form 3 November 2006; published January 2007
published online 28 December 2006
We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of -Pu, Am, and their selected compounds.
71.20.Gj - Electronic structure of bulk materials: Other crystalline metals and alloys .
71.27.+a - Strongly correlated electron systems; heavy fermions .
79.60.-i - Photoemission and photoelectron spectra .
© Europhysics Letters Association 2007