Dresden 2026 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for the Storage and Conversion of Energy II
MM 8.1: Talk
Monday, March 9, 2026, 15:45–16:00, SCH/A216
Self-Consistent Hubbard Corrections for Accurate Modelling of Li- and Na-Ion Cathodes — •Valentina Sanella1,2, Stefan Schären1,3, Cristiano Malica4, Livia Giordano5, Nicola Marzari1,3,4, Claude Ederer2, and Iurii Timrov1 — 1PSI, Switzerland — 2ETHZ, Switzerland — 3EPFL, Switzerland — 4U Bremen, Germany — 5UniMiB, Italy
Accurate first-principles modelling of layered transition-metal oxides is essential for understanding and optimizing cathode materials for Li- and Na-ion batteries.
In this work, we investigate two widely studied systems: LiCoO2 and P2-NaxMnO2, using density-functional theory (DFT) with self-consistent Hubbard corrections (DFT+U+V). We apply onsite U parameters to both transition-metal 3d orbitals and oxygen 2p states, together with intersite V derived from density-functional perturbation theory (DFPT), enabling a consistent treatment of electron localization and metal-oxygen hybridization.
For LiCoO2, we show that including a U correction on oxygen significantly improves predictions of the intercalation voltages, resolving known inaccuracies associated with standard DFT approaches. In NaxMnO2, the extended Hubbard formalism provides a more realistic description across varying sodium concentrations, leading to reliable predictions of structural stability and electrochemical trends.
Our results demonstrate that self-consistent U and V parameters provide significant improvements over empirical or fixed values, enabling reliable predictions of structural and electronic properties.
Keywords: Sodium-ion battery; Lithium-ion battery; Hubbard corrections; Density-functional theory; Layered transition metal oxides