Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa.sub.5./sub. and PuRhGa.sub.5./sub. superconductors

0364519 - FZÚ 2012 RIV US eng J - Journal Article
Shick, Alexander - Rusz, Ján - Kolorenč, Jindřich - Oppeneer, P.M. - Havela, L.
Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa₅ and PuRhGa₅ superconductors.
Physical Review. B. Roč. 83, č. 15 (2011), "155105-1"-"155105-7". ISSN 1098-0121
R&D Projects: GA ČR(CZ) GAP204/10/0330; GA AV ČR IAA100100912
Institutional research plan: CEZ:AV0Z10100520
Keywords : magnetism * superconductivity * PuCoGa₅
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.691, year: 2011

We report electronic structure calculations of PuCoGa5 and PuRhGa5 superconductors. The band structure, electric field gradients, and Fermi surface topologies were investigated using two methods of correlated band theory, namely the conventional static mean-field LDA+U and the local density matrix approximation (LDMA). The latter is based on the Hubbard-I approximation and includes intra-atomic dynamical correlations in a self-consistent manner. Our results show that although LDA+U and LDMA calculations do not significantly modify the Fermi surface topologies compared to LDA, they do lead to a substantial reduction of the f character of the electronic states at the Fermi energy. The calculations indicate presence of a pseudogap in the electronic spectrum. We achieve a good agreement between calculated and experimental nuclear quadrupolar resonance frequencies and a fairly good agreement between calculated and experimental photoemission spectra.
Permanent Link: http://hdl.handle.net/11104/0199987