[Zurück]

S. Panda, P. Thunström, I. Di Marco, J. Schött, A. Delin, I. Dasgupta, O. Eriksson, D. D. Sarma:
"A charge self-consistent LDA+DMFT study of the spectral properties of hexagonal NiS";
New Journal of Physics, 16 (2014), 093049.

The electronic structure and spectral properties of hexagonal NiS have been
studied in the high temperature paramagnetic phase and low temperature antiferromagnetic
phase. The calculations have been performed using charge selfconsistent
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.

http://dx.doi.org/10.1088/1367-2630/16/9/093049