Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.
Libxc: a library of exchange and correlation functionals for density functional theory
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abstract
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.
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The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability
Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.