Metal-insulator transition in NiS${}_{2-x}$Se${}_x$

Abstract

The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-xSex solid solutions are investigated both theoretically using the first-principles band structures combined with the dynamical mean-field approximation for the electronic correlations and experimentally by means of infrared and x-ray absorption spectroscopies. The bonding-antibonding splitting in the S-S (Se-Se) dimer is identified as the main parameter controlling the size of the charge gap. The implications for the metal-insulator transition driven by pressure and Se doping are discussed.

6 pages, 8 figures

References in corpus (4)

• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• Pressure-Driven Metal-Insulator Transition in Hematite from Dynamical Mean-Field Theory
• Pressure-induced deconfinement of the charge transport in the quasi-one-dimensional Mott insulator (TMTTF)_2AsF_6
• Electrodynamics near the Metal-to-Insulator Transition in V3O5

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