Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

Details Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

2011-11-07

arxiv.org/abs/1111.1528v1

Physics

Condensed Matter

Strongly Correlated Electrons

30 pages, 7 figures

Scientific paper

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 additional on-site Hubbard U term, hybrid-DFT, and single shot 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.

Affiliated with

Also associated with

No associations

Rating

Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-690348