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Dresden 2014 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 86: Correlated Electrons: Other Materials

TT 86.4: Talk

Thursday, April 3, 2014, 10:15–10:30, BEY 81

Non-magnetic ground state of PuO2 — •Jindrich Kolorenc1, Alexander B. Shick1, Ladislav Havela2, Thomas Gouder3, and Roberto Caciuffo31Institute of Physics, Academy of Sciences of the Czech Republic, Prague, Czech Republic — 2Charles University, Prague, Czech Republic — 3European Commission, Joint Research Centre, Institute for Transuranium Elements, Karlsruhe, Germany

The correlated band theory implemented as a combination of the local density approximation with the exact diagonalization of the Anderson impurity model is applied to PuO2. We obtain an insulating electronic structure consistent with the experimental photoemission spectra. The calculations yield the band gap of 1.8 eV and a non-magnetic singlet ground state that is characterized by a non-integer filling of the plutonium f shell (nf≈ 4.5). Due to sizeable hybridization of the f shell with the p states of oxygen, the ground state is more complex than the four-electron Russell–Saunders 5I4 manifold split by the crystal field. The inclusion of hybridization improves the agreement between the theory and experiment for the magnetic susceptibility.

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