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.
|Number of pages||5|
|Journal||Crystal Growth and Design|
|Publication status||Published - 1 Jun 2011|
- disordered crystalline materials
- diffuse scattering
- computational modeling
- Phloroglucinol Dihydrate