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Record link: 
http://hdl.handle.net/20.500.12708/157536
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Title: 
A charge self-consistent LDA+DMFT study of the spectral properties of hexagonal NiS
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Citation: 
Panda, S. K., Thunström, P., Di Marco, I., Schött, J., Delin, A., Dasgupta, I., Eriksson, O., & Sarma, D. D. (2014). A charge self-consistent LDA+DMFT study of the spectral properties of hexagonal NiS. New Journal of Physics, 16(9), 093049. https://doi.org/10.1088/1367-2630/16/9/093049
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Publisher DOI: 
10.1088/1367-2630/16/9/093049
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Publication Type: 
Article - Original Research Article
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Authors: 
Panda, S K 
Thunström, P 
Di Marco, I 
Schött, J 
Delin, A 
Dasgupta, I 
Eriksson, O 
Sarma, D D 
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Organisational Unit: 
E138-01 - Forschungsbereich Computational Materials Science 
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Journal: 
New Journal of Physics 
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ISSN: 
1367-2630
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Date (published): 
2014
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Number of Pages: 
14
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Publisher: 
IOP PUBLISHING LTD
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Peer reviewed: 
Yes
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Keywords: 
General Physics and Astronomy
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Abstract: 
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.
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Research Areas: 
Quantum Many-Body Systems: 25%
Computational Materials Science: 75%
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Science Branch: 
Physik, Astronomie
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