Ontology highlight
ABSTRACT:
SUBMITTER: France-Lanord A
PROVIDER: S-EPMC6805878 | biostudies-other | 2019 Oct
REPOSITORIES: biostudies-other
France-Lanord Arthur A Asahi Ryoji R Leblanc Benoît B Lee Joohwi J Wimmer Erich E
Scientific reports 20191022 1
A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single density functional theory calculation augmented by a Born-Mayer-type repulsive term between Li ions and the anions of the material. This 3D-corrugation descriptor enables the automatic determination of di ...[more]