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

Autor(en)

Cesare Franchini, Roman Kovácik, Martijn Marsman, Sowmya Sathyanarayana Murthy, Jiangang He, Claude Ederer, Georg Kresse

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Forschungszentrum Jülich, University of Dublin

Journal

Journal of Physics: Condensed Matter

Band

24

Anzahl der Seiten

17

ISSN

0953-8984

DOI

https://doi.org/10.1088/0953-8984/24/23/235602

Publikationsdatum

2012

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/1c35650f-e699-4fea-9e18-96f2972988bb