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A LDA+U and LDA+DMFT study of uranium mononitride: from nonmagnetic to paramagnetic and ferromagnetic

Published online by Cambridge University Press:  22 May 2014

Weiwei Sun ,
Igor Di Marco  and
Pavel Korzhavyi
Weiwei Sun
Affiliation:
Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden. Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516 SE-751 20 Uppsala, Sweden.
Igor Di Marco
Affiliation:
Department of Physics and Astronomy, Materials Theory, Uppsala University, Box 516 SE-751 20 Uppsala, Sweden.
Pavel Korzhavyi
Affiliation:
Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-10044 Stockholm, Sweden.
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Abstract

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].

Keywords

Unuclear materialsmagnetic
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1683: Symposium S – Diamond Electronics and Biotechnology–Fundamentals to Applications VII , 2014 , mrss14-1683-s01-02
Copyright
Copyright © Materials Research Society 2014 

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