First-principles study of the electronic structure of NiS, NiS$_{2}$, and Ni$_{3}$S$_{2}$
ORAL
Abstract
First-principles study of the electronic structure of NiS, NiS$_{2}$, and Ni$_{3}$S$_{2}$ are performed. DFT+U and HSE hybrid functional are used as the primary exchange-correlation schemes. The resulting electronic structures at various phases are analyzed, and the results compared with previous experimental and theoretical work.
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Authors
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Joaquin Noyola
University of Texas at Arlington
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Qiming Zhang
University of Texas at Arlington