Speaker
Description
The accurate modeling of transition-metal compounds (TMC) is essential for their deployment as electrodes of Li-ion batteries.
Allowing to capture the localization of electrons during charge/discharge, Hubbard-augmented DFT functionals (DFT+U) have become the standard choice for the modeling of TMC when computational efficiency is required. This work shows how an extended formulation of DFT+U, including on-site (U) and inter-site (V) interactions, improves the description of the equilibrium structure and the electronic properties of mixed valence cathode materials as Li$_x$MPO$_4$ and Li$_x$CoO$_2$. In particular, the use of computed interaction parameters is shown to be crucial to assess the stability of intermediate compositions and to evaluate the voltage of the battery.
