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A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS
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.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2014 (English)In: New Journal of Physics, ISSN 1367-2630, E-ISSN 1367-2630, Vol. 16, 093049- p.Article in journal (Refereed) Published
Abstract [en]

The electronic structure and spectral properties of hexagonal NiS have been studied in the high temperature paramagnetic phase and low temperature anti-ferromagnetic phase. The calculations have been performed using charge self-consistent density-functional theory in local density approximation combined with dynamical mean-field theory (LDA+DMFT). The photoemission spectra (PES) and optical properties have been computed and compared with the experimental data. Our results show that the dynamical correlation effects are important to understand the spectral and optical properties of NiS. These effects have been analyzed in detail by means of the computed real and imaginary part of the self-energy.

Place, publisher, year, edition, pages
2014. Vol. 16, 093049- p.
Keyword [en]
NiS, LDA, LSDA plus U, DMFT
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-240959DOI: 10.1088/1367-2630/16/9/093049ISI: 000344059100012OAI: oai:DiVA.org:uu-240959DiVA: diva2:777435
Available from: 2015-01-08 Created: 2015-01-08 Last updated: 2017-12-05Bibliographically approved

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Panda, Swarup K.Thunström, PatrikDi Marco, IgorSchött, JohanDelin, AnnaEriksson, OlleSarma, Dipankar Das

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Panda, Swarup K.Thunström, PatrikDi Marco, IgorSchött, JohanDelin, AnnaEriksson, OlleSarma, Dipankar Das
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