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MM: Fachverband Metall- und Materialphysik
MM 32: Transport in Materials: Diffusion, Charge or Heat Conduction
MM 32.3: Vortrag
Donnerstag, 20. März 2025, 15:30–15:45, H22
Theoretical Investigation of Electron Transport in the LiMnPO4 Battery Material — •Franz Winkler1,2 and Harald Oberhofer1,2 — 1University of Bayreuth — 2Bavarian Center for Battery Technologies
Developing better batteries and thus battery materials is a crucial step in humanity’s urgent energy transition. Thereby, theory can play an important role in characterizing and understanding the properties of the involved materials. In this contribution we present our work on LiMnPO4 which exhibits some desirable properties such as a high energy density and a high potential and thus operating voltage. However, its adoption is hampered by a bad electronic conductivity.
Using electronic density functional theory (DFT), we compute the parameters of conductivity for both band- and polaronic hopping transport, to identify possible bottlenecks and thus possible future improvements of the material. For this we consider both the paramagnetic and antiferromagnetic configuration of LiMnPO4. Due to the well known failures of plain semi-local DFT to represent both localized polaronic configurations and complex spin structures, we thereby use Hubbard-corrected DFT for the bulk of our calculations and range-separated hybrid DFT as a reference. Improvements suggested by our theoretical results can then help experimental collaborators to establish synthetic routes towards more efficient battery materials.
Keywords: DFT; Charge Transport; Battery Materials; Polaron