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Topological investigation of procrystal electron density to improve complicated solid-state ion conductor first-principles simulations

Author(s): Daniel Jacobsen

 Designing high-performance solid-state ion conductors for a variety of electrochemical devices requires an atomic-level understanding of ion migration processes. In this endeavor, first-principles simulations are crucial. Although these techniques have limited access to complicated, low-symmetry structures like interfaces, they are typically computationally demanding. Here, we demonstrate how to effectively address this problem using topological analysis of the procrystal electron density. With the help of two instances, we explain how this technique exceeds the state of the art at the moment. We look into Li-ion transport across grain boundaries in Li3ClO electrolyte in the first. Then, we calculate the diffusion coefficients in the spinel LiTiS2 electrode material as a function of charge carrier concentration 

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