Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions

Abstract

We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant bands around the Fermi level: i) a d-p model that includes atomic-like orbitals corresponding to both Mn(d) and O(p) states in the TB basis, and ii) an effective e_g model that includes only two e_g-like Wannier functions per Mn site. We first establish the effect of the Jahn-Teller distortion within the d-p model, and then compare the TB representations for both models obtained from GGA+U calculations with different values of the Hubbard parameter U. We find that in the case of the d-p model the TB parameters are rather independent on the specific value of U, if compared with the mean-field approximation of an appropriate multi-band Hubbard Hamiltonian. In contrast, the U dependence of the TB parameters for the effective e_g model cannot easily be related to a corresponding mean-field Hubbard model, and therefore these parameters depend critically on the specific value of U, and more generally on the specific exchange-correlation functional, used in the electronic structure calculation.

11 pages, 11 figures, 2 tables

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• Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially-strained orthorhombic LaMnO${}_3$
• Biquadratic and ring exchange interactions in orthorhombic perovskite manganites
• Electronic structure of Pr${}_{1-x}$Ca${}_x$MnO${}_3$
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• Combined first-principles and model Hamiltonian study of the perovskite series RMnO3 (R = La, Pr, Nd, Sm, Eu and Gd)
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Spin-orbital order in LaMnO${}_3$: $d-p$ model study
• On the calculation of crystal field parameters using Wannier functions