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Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods

  • Cosima Schuster
  • Matteo Gatti
  • Angel Rubio
Regular Article
Part of the following topical collections:
  1. Topical issue: Challenges and solutions in GW calculations for complex systems

Abstract

We investigate the electronic and magnetic properties of NiS2, which, by varying the chemical composition substituting S by Se atoms or applying pressure, can be driven across various electronic and magnetic phase transitions. By combining several theoretical methods, we highlight the different role played by the chalcogen dimers and the volume compression in determining the phase transitions, through variations of the chalcogen p bonding-antibonding gap, the crystal-field splitting and the broadening of the bandwidths. While the generalized gradient approximation (GGA) of density-functional theory fails to reproduce the insulating nature of NiS2, it describes well the magnetic boundaries of the phase diagram. The large GGA delocalization error is corrected to a large extent by the use of GGA + U, hybrid functionals or the self-consistent COHSEX + GW approximation. We also discuss the advantages and the shortcomings of the different approximations in the various regions of the phase diagram of this prototypical correlated compound.

Keywords

Topical issue: Challenges and solutions in GW calculations for complex systems. Guest editors: Feliciano Giustino, Paolo Umari and Angel Rubio 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Institut für PhysikUniversität AugsburgAugsburgGermany
  2. 2.Nano-Bio Spectroscopy Group and ETSF Scientific Development Center, Dpto. Física de Materiales, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPCUniversidad del País Vasco UPV/EHUSan SebastiánSpain

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