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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2019
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| 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 |