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UID:submissions.pasc-conference.org_PASC23_sess104_pos154@linklings.com
SUMMARY:P06 - Accurate Electronic Properties and Intercalation Voltages of
  Li-Ion Cathode Materials from Extended Hubbard Functionals
DESCRIPTION:Poster\n\nIurii Timrov, Francesco Aquilante, and Michele Kotiu
 ga (EPFL); Matteo Cococcioni (University of Pavia); and Nicola Marzari (EP
 FL)\n\nThe design of novel cathode materials for Li-ion batteries requires
  accurate first-principles predictions of their properties. Density-functi
 onal theory (DFT) with standard (semi-)local functionals fails due to the 
 strong self-interaction errors of partially filled d shells of transition-
 metal (TM) elements. Here, we show for phospho-olivine and spinel cathodes
  that DFT with extended Hubbard functionals correctly predicts the "digita
 l" change in oxidation states of the TM ions for the mixed-valence phases 
 occurring at intermediate Li concentrations, leading to voltages in remark
 able agreement with experiments [1,2]. This is achieved thanks to the use 
 of onsite and intersite Hubbard parameters computed from density-functiona
 l perturbation theory with Lowdin-orthogonalized atomic orbitals [3]. We t
 hus show that the inclusion of intersite Hubbard interactions is essential
  for the accurate prediction of thermodynamic quantities when electronic l
 ocalization occurs in the presence of inter-atomic orbital hybridization. 
 This work paves the way for reliable first-principles studies of other fam
 ilies of cathode materials without relying on empirical fitting or calibra
 tion procedures.<br />[1] I. Timrov et al., PRX Energy 1, 033003 (2022).<b
 r />[2] I. Timrov et al., arXiv:2301.11143 (2023).<br />[3] I. Timrov et a
 l., PRB 103, 045141 (2021).\n\nSession Chair: Elaine M. Raybourn (Sandia N
 ational Laboratories)
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