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TT: Fachverband Tiefe Temperaturen

TT 86: Correlated Electrons: Other Materials

TT 86.4: Vortrag

Donnerstag, 3. April 2014, 10:15–10:30, BEY 81

Non-magnetic ground state of PuO₂ — •Jindrich Kolorenc¹, Alexander B. Shick¹, Ladislav Havela², Thomas Gouder³, and Roberto Caciuffo³ — ¹Institute 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 (n_f≈ 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.