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

S K Panda; P Thunström; I Di Marco; J Schött; A Delin; I Dasgupta; O Eriksson; D D Sarma

doi:10.1088/1367-2630/16/9/093049

New Journal of Physics (Jan 2014)

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

S K Panda,
P Thunström,
I Di Marco,
J Schött,
A Delin,
I Dasgupta,
O Eriksson,
D D Sarma

Affiliations

S K Panda: Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India; Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden
P Thunström: Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden; Institute for Solid State Physics , Vienna University of Technology, A-1040 Vienna, Austria
I Di Marco: Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden
J Schött: Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden
A Delin: Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden; Department of Materials and Nanophysics, School of Information and Communication Technology, Electrum 229, Royal Institute of Technology (KTH) , SE-16440 Kista, Sweden; SeRC (Swedish e-Science Research Center), KTH, SE-10044 Stockholm, Sweden
I Dasgupta: Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India; Department of Solid State Physics, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India
O Eriksson: Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden
D D Sarma: Centre for Advanced Materials, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India; Department of Physics and Astronomy, Uppsala University , PO Box 516, SE-751 20 Uppsala, Sweden; Solid State and Structural Chemistry Unit, Indian Institute of Science , Bangalore 560012, India; Council of Scientific and Industrial Research-Network of Institutes for Solar Energy (CSIR-NISE) , New Delhi, India; Jawaharlal Nehru Center for Advanced Scientific Research, Bangalore 560054, India

DOI: https://doi.org/10.1088/1367-2630/16/9/093049
Journal volume & issue: Vol. 16, no. 9
p. 093049

Abstract

Read online

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 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.

Published in New Journal of Physics

ISSN: 1367-2630 (Online)
Publisher: IOP Publishing
Country of publisher: United Kingdom
LCC subjects: Science: Physics
Website: https://iopscience.iop.org/journal/1367-2630

About the journal

Abstract

Keywords