Ontology highlight
ABSTRACT:
SUBMITTER: Klar PB
PROVIDER: S-EPMC6396396 | biostudies-other | 2019 Mar
REPOSITORIES: biostudies-other
Acta crystallographica. Section A, Foundations and advances 20190212 Pt 2
The benefit of computational methods applying density functional theory for the description and understanding of modulated crystal structures is investigated. A method is presented which allows one to establish, improve and test superspace models including displacive and occupational modulation functions from first-principles calculations on commensurate structures. The total energies of different configurations allow one to distinguish stable and less stable structure models. The study is based ...[more]