First-principles modeling of Li-ion battery materials with Hubbard-corrected DFT

by Dr Iurii Timrov (PSI)

Wednesday 16 Jul 2025, 15:00 → 16:00 Europe/Zurich

OVGA/200

First-principles simulations are becoming increasingly important in the design and optimization of high-performance cathode materials for Li-ion batteries, offering valuable insights that complement and guide experimental efforts. However, standard density-functional theory (DFT) faces significant challenges when dealing with transition-metal compounds, primarily due to self-interaction errors that compromise the accuracy of key properties such as redox behavior and voltage profiles. In this talk, I will present an advanced first-principles methodology based on Hubbard-corrected DFT (DFT+U), in which the Hubbard U parameters are computed entirely from first principles using density-functional perturbation theory, thus removing the need for empirical fitting [1–3]. I will illustrate the effectiveness of this approach through its application to help interpret recent experiments at PSI on the cathode material Li_2-xMn₂O₄ and the anode material Li_4+3xTi₅O₁₂.

 

[1] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 98, 085127 (2018)

[2] I. Timrov, N. Marzari, M. Cococcioni, Phys. Rev. B 103, 045141 (2021)

[3] I. Timrov, N. Marzari, M. Cococcioni, Comput. Phys. Commun. 279, 108455 (2022)