Publication
A microscopic understanding of fast ionic transport is fundamental to design novel solid-state electrolytes. We address the role of correlations in these systems and study in detail the tracer and charge diffusion coefficients, deriving a novel inequality between these two quantities. We investigate the failure of the Nernst-Einstein and the physical consequences of a nontrivial Haven ratio with extensive first-principles molecular dynamics in the fast ion conductor Li10GeP2S12. Last, we show that the approximate tracer diffusion still provides accurate activation free energies.
Maria Colombo, Massimo Sorella
Johann Michler, Xavier Maeder, Laszlo Pethö, Amit Sharma
Victor Panaretos, Neda Mohammadi Jouzdani