An ab initio approach to the single ion transport in crystalline LiIPF6PEO6

Artikel i vetenskaplig tidskrift, 2003

The lithium ion transport in crystalline LiPF 6 PEO 6 has been modeled by ab initio electronic structure calculations. The activation energy values obtained using a molecular model correspond excellently to experimental values from conductivity measurements. Based on the present results structural modifications in order to further enhance the single ion conductivity are suggested. © 2003 Elsevier Science Ltd. All rights reserved.