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Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite

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 func...

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Detalles Bibliográficos
Autores principales: Klar, Paul Benjamin, Etxebarria, Iñigo, Madariaga, Gotzon
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6396396/
https://www.ncbi.nlm.nih.gov/pubmed/30821259
http://dx.doi.org/10.1107/S2053273319000846