Doping induced metal-insulator phase transition in NiO - A reduced density matrix functional theory perspective

Y. Shinohara, S. Sharma, J. K. Dewhurst, S. Shallcross, N. N. Lathiotakis, E. K.U. Gross

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9 Scopus citations

Abstract

The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory (RDMFT) and density functional theory (DFT). We find that the spectral density obtained using RDMFT is in good agreement with experiments both for undoped as well as doped NiO. We find that the physical description of the hole-doping induced phase transition qualitatively differs depending on whether NiO is calculated within DFT or reduced density matrix functional. In the former case the underlying mechanism of the phase transition is identified to be a rigid shift of chemical potential, while in the latter case a redistribution of the spectral weight drives the transition. These latter results are found to be in good agreement with both experiments and previous many-body calculations.

Original languageEnglish
Article number093038
JournalNew Journal of Physics
Volume17
Issue number9
DOIs
StatePublished - 23 Sep 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 IOP Publishing Ltd and Deutsche Physikalische Gesellschaft.

Keywords

  • Mott insulators
  • insulator metal phase transition
  • reduced density matrix functional theory

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