Keisuke Mukai

Intrinsic Defect Energetics and Fluorine Doping Effects in Li2CO3 and Li2O2: A First-Principles Study

Abstract Lithium carbonate, Li2CO3, is a thermodynamically stable carbonate phase whose defect energetics are closely related to its stability and decomposition behavior in various lithium-based electrochemical systems. These properties of Li2CO3 are particularly important in lit...