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Correlated electronic structure of CeN
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. KTH Royal Inst Technol, Sch Informat & Commun Technol, Dept Mat & Nano Phys, Electrum 229, SE-16440 Kista, Sweden.;KTH Royal Inst Technol, Swedish E Sci Res Ctr SeRC, SE-10044 Stockholm, Sweden..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2016 (English)In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 208, 111-115 p.Article in journal (Refereed) PublishedText
Abstract [en]

We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson-Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

Place, publisher, year, edition, pages
2016. Vol. 208, 111-115 p.
Keyword [en]
Electronic properties, GGA plus DMFT, CeN
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-297923DOI: 10.1016/j.elspec.2015.10.004ISI: 000375738900020OAI: oai:DiVA.org:uu-297923DiVA: diva2:944220
Funder
Swedish Research CouncilSwedish Energy AgencyKnut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research eSSENCE - An eScience Collaboration
Available from: 2016-06-29 Created: 2016-06-28 Last updated: 2016-06-29Bibliographically approved

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Panda, Swarup K.Di Marco, IgorDelin, AnnaEriksson, Olle
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Materials Theory
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