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A LDA+U and LDA+DMFT study of uranium mononitride: from nonmagnetic to paramagnetic and ferromagnetic
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0002-9920-5393
2014 (English)Conference paper, Published paper (Refereed)
Abstract [en]

The combination of density functional theory in local density approximation and dynamical mean field theory (LDA+DMFT) was employed in a preliminary study of the strong electron correlation effects in a promising nuclear fuel—uranium mononitride (UN). For the ferromagnetic phase, the effective impurity problem arising in the LDA+DMFT [1-3] cycle is solved with the spin-polarized T-matrix fluctuation exchange (SPTF) solver, which includes spin–orbit interactions. Concerning the paramagnetic phase, the disordered local moment (DLM) approach was used, based on both standard local density approximation (LDA) and LDA+U. Basic spectral properties and material properties, such as the spin, orbital and total magnetic moments on U atom were calculated for various values of the Hubbard parameter U with a fixed exchange parameter J. Our main focus was to compare the calculated spectral functions (density of states) for different magnetic phases and different methods to the experimental XPS data [4]. On top of that, the total moments of the paramagnetic and ferromagnetic phases are compared with the measured values by neutron spectroscopy [4, 5].

Place, publisher, year, edition, pages
Materials Research Society, 2014. Vol. 1863
Keyword [en]
U, nuclear materials, magnetic
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-158011DOI: 10.1557/opl.2014.509Scopus ID: 2-s2.0-84924370848OAI: oai:DiVA.org:kth-158011DiVA: diva2:773384
Conference
2014 MRS Spring Meeting, San Francisco, United States, 21 April 2014 through 25 April 2014
Note

QC 20141218

Available from: 2014-12-18 Created: 2014-12-18 Last updated: 2017-01-17Bibliographically approved

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Korzhavy, Pavel

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