Dresden 2026 – scientific programme
Parts | Days | Selection | Search | Updates | Downloads | Help
MM: Fachverband Metall- und Materialphysik
MM 26: Transport in Materials: Diffusion, Charge, or Heat Conduction I
MM 26.1: Talk
Wednesday, March 11, 2026, 15:45–16:00, SCH/A216
Theoretical investigation of the conductivity of the LiMnPO4 Battery Material — •Franz Winkler and Harald Oberhofer — Chair for Theoretical Physics VII and Bavarian Center for Battery Technologies, University of Bayreuth
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 olivine 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 conductivity. In order to understand the barriers to conductivity and suggest potential remedies we compute electronic and ionic transport properties and how they could be influenced by defects.
The electron and hole band transport mobilities are calculated using Hubbard-corrected electronic density functional theory (DFT+U), both for antiferromagnetic and paramagnetic LiMnPO4 as well as materials derived by substitution. For ionic conductivity we determine the minimal energy path of the Li ions via the nudged elastic band (NEB) method. To reduce calculational cost and enable larger systems, we use machine learned force fields and refine these models via DFT to transition states. Li ions are transported in LiMnPO4’s 1D channels. However these diffusion paths can be blocked by antisite defects. As those very strongly limit ionic transport we investigate their stability with first-principle DFT, phonon and thermodynamics calculations.
Keywords: DFT; Battery Materials; Conductivity; Olivine LMP