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Correlated electronic structure of CeN
KTH, Centres, SeRC - Swedish e-Science Research Centre. KTH, School of Information and Communication Technology (ICT), Materials- and Nano Physics, Material Physics, MF.
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
Elsevier, 2016. Vol. 208, 111-115 p.
Keyword [en]
Electronic properties, GGA plus DMFT, CeN
National Category
Electrical Engineering, Electronic Engineering, Information Engineering
URN: urn:nbn:se:kth:diva-188095DOI: 10.1016/j.elspec.2015.10.004ISI: 000375738900020ScopusID: 2-s2.0-84947321388OAI: diva2:937444

QC 20160615

Available from: 2016-06-15 Created: 2016-06-03 Last updated: 2016-06-15Bibliographically approved

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Delin, Anna
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SeRC - Swedish e-Science Research CentreMaterial Physics, MF
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