Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 8: Materials for the Storage and Conversion of Energy II

MM 8.1: Vortrag

Montag, 9. März 2026, 15:45–16:00, SCH/A216

Self-Consistent Hubbard Corrections for Accurate Modelling of Li- and Na-Ion Cathodes — •Valentina Sanella^1,2, Stefan Schären^1,3, Cristiano Malica⁴, Livia Giordano⁵, Nicola Marzari^1,3,4, 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-Na_xMnO₂, 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 Na_xMnO₂, 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