Teruyasu Mizoguchi

Inverse materials design via joint generation of crystal structures and local electronic descriptors

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can degrade the structural quality that current ge...

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...