Publications in Scientific Journals:
A.B. Shick, S. Khmelevskyi, L. Havela:
"Electronic Structure, Photoemission and Superconductivity in PuCoGa5";
Mater. Res. Soc. Symp. Proc. (2010 Materials Research Society),
We study theoretically the electronic structure and photoemission spectra of PuCoGa5 making use of the LDA+Hubbard I approximation implemented in the full-potential LAPW basis, including self-consistency over the charge density. The calculations show relative reduction of the f-states spectral weight at the Fermi energy. There is fairly good agreement between calculated photoemission spectra and experimental results. We demonstrate that an account of Pu f-electron Coulomb correlations does not modify significantly the Fermi surface topologies but leads to substantial reduction of the f-character for the electronic states at the Fermi energy. These findings can be important for the theory of superconductivity in PuCoGa5 and related compounds.
Created from the Publication Database of the Vienna University of Technology.