Correlated electronic structure of CeN
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
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.
Electronic properties, GGA plus DMFT, CeN
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-297923DOI: 10.1016/j.elspec.2015.10.004ISI: 000375738900020OAI: oai:DiVA.org:uu-297923DiVA: diva2:944220
FunderSwedish Research CouncilSwedish Energy AgencyKnut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research eSSENCE - An eScience Collaboration