Volume 77, Number 1, January 2007
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||28 December 2006|
Multiplet effects in the electronic structure of -Pu, Am and their compounds
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
Accepted: 3 November 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.
PACS: 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
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