Dynamical mean-field theory of nickelate superlattices

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • M. J. Han
  • Xin Wang
  • C. A. Marianetti
  • A. J. Millis

Detail(s)

Original languageEnglish
Article number206804
Journal / PublicationPhysical Review Letters
Volume107
Issue number20
Publication statusPublished - 7 Nov 2011
Externally publishedYes

Abstract

Dynamical mean-field methods are used to calculate the phase diagram, many-body density of states, relative orbital occupancy, and Fermi-surface shape for a realistic model of LaNiO3-based superlattices. The model is derived from density-functional band calculations and includes oxygen orbitals. The combination of the on-site Hunds interaction and charge transfer between the transition metal and the oxygen orbitals is found to reduce the orbital polarization far below the levels predicted either by band-structure calculations or by many-body analyses of Hubbard-type models which do not explicitly include the oxygen orbitals. The findings indicate that heterostructuring is unlikely to produce one band-model physics and demonstrate the fundamental inadequacy of modeling the physics of late transition-metal oxides with Hubbard-like models. © 2011 American Physical Society.

Citation Format(s)

Dynamical mean-field theory of nickelate superlattices. / Han, M. J.; Wang, Xin; Marianetti, C. A.; Millis, A. J.

In: Physical Review Letters, Vol. 107, No. 20, 206804, 07.11.2011.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review