Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 5: Focus Session: Holistic structural and safety assessment of battery materials and cells
FM 5.7: Vortrag
Montag, 9. März 2026, 16:45–17:00, BEY/0E40
Polaron Calculations at Scale via a DFT-Based Landau-Pekar Model — •Daria Ustimchuk, Karsten Reuter, and Christian Carbogno — Fritz-Haber-Institut der MPG, Berlin
Polarons are of ubiquitous importance in material science, be it for charge retention in energy materials or as charge reservoirs in heterogeneous catalysis. While perturbation theory allows for an accurate and efficient assessment of isolated polarons in perfect crystals [1], addressing higher concentrations in complex, disordered compounds typically requires costly hybrid density-functional theory calculations in many, extended supercells. To facilitate such investigations, we here present several strategies to accelerate the required calculations. In line with Landau-Pekar schemes, we model the mechanisms underlying polaron formation at different levels of theory, e.g., using the harmonic approximation or machine-learning potentials for describing lattice distortions and Madelung or Born effective charges for electrostatic screening effects. We discuss the pros & cons of these techniques by carefully benchmarking their accuracy and reliability for polaron formation in MgO and BiVO4. Furthermore, we apply them to lithium titanium oxide (LTO), a prototypical anode material hosting elevated polaron concentrations. We demonstrate how the proposed approaches allow to semi-quantitatively predict the relevant energetics and geometric distortions, and thereby substantially accelerate the exploration of the humongous phase space associated with polaron formation in disordered energy materials.
[1] W.H. Sio et al., Phys. Rev. Lett. 122, 246403 (2019).
Keywords: Polarons; Electron-Phonon Coupling; Lattice Dynamics; LTO; Battery Materials