Electrostatic gating Effects on the Metal to Mott Insulator Transition of NiS<sub>2</sub>: a DFT+DMFT study
ORAL
Abstract
Electrostatic gating provides a convenient way to manipulate carrier densities without introducing defects that lead to impurity scattering as in chemical doping. Recent advances, including those in ionic liquid and gel gating, have allowed experimental access to a much larger range of added carrier concentrations. NiS2, in the pyrite structure, is a Mott insulator that has previously been found to undergo a metal-to-insulator transition (MIT) as function of isovalent selenium substitution as well as pressure. This suggests that NiS2 is near the edge of the MIT, making it a good candidate material to be electrostatically driven across the MIT. Here, we present results of a first-principles study of this material using fully charge self-consistent Dynamical Mean Field Theory (DFT+DMFT). We explore the properties of NiS2 across the MIT as a function of temperature and added carrier concentration, contrasting the cases of electrostatic gating and chemical doping.
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Presenters
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Ezra Day-Roberts
University of Minnesota, School of Physics and Astronomy, University of Minnesota
Authors
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Ezra Day-Roberts
University of Minnesota, School of Physics and Astronomy, University of Minnesota
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Turan Birol
Chemical Engineering and Materials Science, University of Minnesota Twin Cities, University of Minnesota, Department of Chemical Engineering and Materials Science, University of Minnesota, University of Minnesota, Department of Chemical Engineering and Materials Science
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Rafael Fernandes
University of Minnesota, Physics, University of Minnesota, School of Physics and Astronomy, University of Minnesota