A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS
2014 (English)In: New Journal of Physics, ISSN 1367-2630, Vol. 16, 093049- p.Article in journal (Refereed) Published
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.
NiS, LDA, LSDA plus U, DMFT
IdentifiersURN: urn:nbn:se:uu:diva-240959DOI: 10.1088/1367-2630/16/9/093049ISI: 000344059100012OAI: oai:DiVA.org:uu-240959DiVA: diva2:777435