Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e(g) perovskites
- Author(s)
- Cesare Franchini, Roman Kovácik, Martijn Marsman, Sowmya Sathyanarayana Murthy, Jiangang He, Claude Ederer, Georg Kresse
- Abstract
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e(g) states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without the additional on-site Hubbard U term, hybrid DFT and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e(g) tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more elaborate treatments of correlation effects in effective Hamiltonian-based approaches. The method-dependent changes of the calculated TB parameters and their interplay with the electron-electron (el-el) interaction term are discussed and interpreted. We discuss two alternative model parameterizations: one in which the effects of the el-el interaction are implicitly incorporated in the otherwise 'noninteracting' TB parameters and a second where we include an explicit mean-field el-el interaction term in the TB Hamiltonian. Both models yield a set of tabulated TB parameters which provide the band dispersion in excellent agreement with the underlying ab initio and MLWF bands.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Forschungszentrum Jülich, University of Dublin
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 24
- No. of pages
- 17
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/24/23/235602
- Publication date
- 2012
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/1c35650f-e699-4fea-9e18-96f2972988bb