CEMHTI - Conditions Extrêmes et Matériaux : Haute Température et Irradiation
UPR3079 CNRS

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2016

ACL
doi HAL
K.Okhotnikov, T.Charpentier, S.Cadars
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
J. Cheminformatics 8 1-15 (2016) [view,doi,HAL]

Disordered compounds are crucially important for fundamental science and industrial applications. Yet most available methods to explore solid-state material properties require ideal periodicity, which, strictly speaking, does not exist in this type of materials. The supercell approximation is a way to imply periodicity to disordered systems while preserving “disordered” properties at the local level. Although this approach is very common, most of the reported research still uses supercells that are constructed “by hand” and ad-hoc.