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A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS

Panda, SK and Thunstrom, P and Di Marco, I and Schott, J and Delin, A and Dasgupta, I and Eriksson, O and Sarma, DD (2014) A charge self-consistent LDA plus DMFT study of the spectral properties of hexagonal NiS. In: NEW JOURNAL OF PHYSICS, 16 .

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


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.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the IOP PUBLISHING LTD, TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
Keywords: NiS; LDA; LSDA plus U; DMFT
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 04 Dec 2014 04:49
Last Modified: 04 Dec 2014 04:49
URI: http://eprints.iisc.ac.in/id/eprint/50372

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