corner
corner
APS » Journals » Phys. Rev. B » Volume 81 » Issue 3
< Previous Article | Next Article >

Phys. Rev. B 81, 035122 (2010) [6 pages]

Metal-insulator transition in NiS2−xSex

Download: PDF (465 kB) Buy this article Export: BibTeX or EndNote (RIS)

J. Kuneš1,2,*, L. Baldassarre3, B. Schächner3, K. Rabia3, C. A. Kuntscher3, Dm. M. Korotin4, V. I. Anisimov4, J. A. McLeod5, E. Z. Kurmaev4, and A. Moewes4
1Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, Augsburg 86135, Germany
2Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnická 10, 162 53 Praha 6, Czech Republic
3Experimental Physics II, Institute of Physics, University of Augsburg, Augsburg 86135, Germany
4Institute of Metal Physics, Russian Academy of Sciences–Ural Division, 620041 Yekaterinburg GSP-170, Russia
5Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan, Canada S7N 5E2

Received 27 October 2009; published 28 January 2010

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.

© 2010 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.81.035122
DOI:
10.1103/PhysRevB.81.035122
PACS:
71.30.+h, 62.50.-p, 78.30.-j

*kunes@fzu.cz

 
< Previous Article | Next Article >