a DFT+DMFT study*

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.