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

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

2009-07-10

arxiv.org/abs/0907.1745v2

Phys. Rev. B 81, 035122 (2010)

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 8 figures

Scientific paper

10.1103/PhysRevB.81.035122

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.

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