Metal-insulator transition in NiS2-x Sex

J. Kuneš, L. Baldassarre, B. Schächner, K. Rabia, C. A. Kuntscher, Dm M. Korotin, V. I. Anisimov, J. A. McLeod, E. Z. Kurmaev, A. Moewes

Research output: Contribution to journalArticlepeer-review

46 Citations (Scopus)

Abstract

The origin of the gap in NiS2 as well as the pressure- and doping-induced metal-insulator transition in the NiS2-x Sex 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.

Original languageEnglish
Article number035122
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number3
DOIs
Publication statusPublished - 28 Jan 2010
Externally publishedYes

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