Dynamical mean-field theory of nickelate superlattices
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
Author(s)
Detail(s)
Original language | English |
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Article number | 206804 |
Journal / Publication | Physical Review Letters |
Volume | 107 |
Issue number | 20 |
Publication status | Published - 7 Nov 2011 |
Externally published | Yes |
Link(s)
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. et al.
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 journal › peer-review