New route to local order models for disordered crystalline materials: Diffuse scattering and computational modeling of phloroglucinol dihydrate

摘要

A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate.