Dynamical Mean-Field Theory of Nickelate Superlattices
M. J. Han, Xin Wang, C. A. Marianetti, A. J. Millis
DOI 10.1103/PhysRevLett.107.206804 · Physical Review Letters
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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.
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