Reply to the Comment by O. Eriksson and J. M. Wills on "Nature of Non-magnetic Strongly-correlated State in Delta-plutonium"

The authors want to thank Eriksson and Wills for stressing the fact that the so-called mixed-level model (MLM) as implemented by them leads not to the 5f4 configuration, but to the 5f4 localized configuration plus additional 5f states in band-like states. To assume part of the 5f states as localized, while the rest occupying band states, is one of the ways in which to account for incipient localization of the 5f states. Comparing to the more traditional calculations, it can for example improve the atomic volume of Delta-Pu [1]. The problem arises when used for comparison with valence-band photoelectron spectra. The theoretical spectra cannot be modeled by placing the localized 5f4 states several eV below the Fermi level and smearing them out to mimic the experimental resolution and lifetime broadening. Although such procedure is frequently applied [2], it neglects the fact that the photoexcitation from the localized 5f4 states must lead to the 5f3 final-state multiplet, which was actually never observed.

POUROVSKII L.V.;  KATSNELSON M.I.;  LICHTENSTEIN A.I.;  HAVELA Ladislav;  GOUDER Thomas;  WASTIN Franck;  SHICK A.B.;  DRCHAL V.;  LANDER Gerard; 

2006-11-03

EDP SCIENCES S A

JRC35131

https://publications.jrc.ec.europa.eu/repository/handle/JRC35131,   

10.1209/epl/i2006-10231-5,