Improved calculation framework for Prussian Blue analogues as a battery material
S. Baumgart, Mohsen Sotoudeh, Ivano E. Castelli, Axel Groß
原始摘要（英文原文）· Original abstract
This DFT functional-performance benchmark establishes practical recommendations for the accurate modeling of Prussian Blue analogues (PBAs), enabling reliable predictions of structure, voltage and ion transport for sodium-ion battery design.