Nonmagnetic ground state of PuO.sub.2./sub

0434173 - FZÚ 2015 RIV US eng J - Journal Article
Shick, Alexander - Kolorenč, Jindřich - Havela, L. - Gouder, T. - Caciuffo, R.
Nonmagnetic ground state of PuO₂
Physical Review. B. Roč. 89, č. 4 (2014), "041109-1"-"041109-4". ISSN 1098-0121
R&D Projects: GA ČR(CZ) GAP204/10/0330
Institutional support: RVO:68378271
Keywords : actinides * strongly correlated electrons * LDA+DMFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.736, year: 2014
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.041109

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 a band gap of 1.8 eV and a nonmagnetic singlet ground state that is characterized by a noninteger filling of the plutonium f shell (nf≈4.5). Due to sizable 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.
Permanent Link: http://hdl.handle.net/11104/0238303