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Charge-Transfer Electronic Structure of NiX$_2$ (X = S, Se)

Hariki, Atsushi et al.
arXiv (All) · Papers
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materials-sciencestrongly-correlated-electrons
We investigate the electronic structures of NiS$_2$ and NiSe$_2$ using density functional theory combined with dynamical mean-field theory (DFT+DMFT). A realistic electronic structure within DFT+DMFT was determined by optimizing the double-counting correction to reproduce experimental valence-band p
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