Dynamical Mean-Field Theory of Nickelate Superlattices

M. J. Han, Xin Wang, C. A. Marianetti, and A. J. Millis

Phys. Rev. Lett. 107, 206804 – Published 7 November 2011; Erratum Phys. Rev. Lett. 110, 179904 (2013)

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 ${LaNiO}_{3}$ -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.

Received 29 April 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.206804

Erratum

Erratum: Dynamical Mean-Field Theory of Nickelate Superlattices [Phys. Rev. Lett. 107, 206804 (2011)]

M. J. Han, Xin Wang, C. A. Marianetti, and A. J. Millis

Phys. Rev. Lett. 110, 179904 (2013)

Authors & Affiliations

M. J. Han^1,*, Xin Wang², C. A. Marianetti³, and A. J. Millis¹

¹Department of Physics, Columbia University, 538 West 120th Street, New York, New York 10027, USA
²Condensed Matter Theory Center, Department of Physics, University of Maryland, College Park, Maryland 20742, USA
³Department of Applied Physics, Columbia University, New York, New York 10027, USA