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

Journal of Physics. Condensed Matter : an Institute of Physics Journal
C FranchiniG 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 LaMnO(3) 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 t...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
May 15, 1995·Physical Review. B, Condensed Matter·T SaitohM Takano
Jan 15, 1996·Physical Review. B, Condensed Matter·W E Pickett, D J Singh
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Dec 1, 1996·Physical Review. B, Condensed Matter·F MoussaA Revcolevschi
Dec 15, 1993·Physical Review. B, Condensed Matter·T ArimaJ B Torrance
May 15, 1994·Physical Review. B, Condensed Matter·M T Czyzyk, G A Sawatzky
May 27, 1996·Physical Review Letters·J ParkY U Idzerda
Jun 17, 1996·Physical Review Letters·I SolovyevK Terakura
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Apr 20, 2004·Physical Review Letters·R KrügerM Rübhausen
May 21, 2005·Physical Review Letters·Xiangyun QiuS J L Billinge
Apr 12, 2006·Physical Review Letters·Wei-Guo YinWei Ku
May 23, 2006·Physical Review Letters·A YamasakiK Held
Dec 13, 2006·Physical Review Letters·Sanjeev KumarPinaki Majumdar
Nov 13, 2007·Physical Review Letters·A SartbaevaS J L Billinge
Jan 7, 2009·Journal of the American Chemical Society·Jacek C WojdełFrancesc Illas
Apr 7, 2010·Physical Review Letters·Eva Pavarini, Erik Koch
May 7, 2010·Physical Chemistry Chemical Physics : PCCP·A Stroppa, S Picozzi
Feb 13, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M MarsmanG Kresse
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch

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Citations

Oct 4, 2012·Physical Chemistry Chemical Physics : PCCP·Domenico Di SanteSilvia Picozzi
Dec 18, 2013·The Journal of Chemical Physics·Jens NielsenMichail Stamatakis
Feb 16, 2016·Nature Communications·Tay-Rong ChangM Zahid Hasan
Dec 24, 2014·Nature Communications·Alessandro StroppaSilvia Picozzi
Aug 26, 2016·Inorganic Chemistry·Oleg I SiidraWulf Depmeier
Dec 6, 2016·Nature Communications·Ilya BelopolskiM Zahid Hasan
Feb 7, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Tiaoping NieJun Yu
Aug 23, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Chen LongYing Dai
May 30, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cesare Franchini
Jul 29, 2017·Physical Review Letters·Tay-Rong ChangM Zahid Hasan
May 6, 2017·Nature Communications·D SutterJ Chang
Sep 1, 2018·Proceedings of the National Academy of Sciences of the United States of America·Yanan LiJian Wang
Sep 28, 2017·Physical Review Letters·Yoshinori OkadaTaro Hitosugi
Jul 29, 2017·Physical Review Letters·Domenico Di SanteG Panaccione
Oct 23, 2020·The Journal of Chemical Physics·Manoar Hossain, Joydeep Bhattacharjee
Mar 5, 2019·Advanced Science·Tay-Rong ChangRobert J Cava
Jul 30, 2021·The Journal of Physical Chemistry. a·Manoar HossainJoydeep Bhattacharjee
Jul 11, 2018·ACS Applied Materials & Interfaces·Hao JinHong Guo

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