| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1504692 | Solid State Sciences | 2013 | 4 Pages |
Abstract
•Anharmonic atomic vibrations explain würtzite cell distortion.•Cell distortion, tetrahedral sites flattening and cation decentering are interdependent.•The interdependence law is solved from a new model of reticular energy minimization.
The würtzite-type ionic compounds exhibit flattened tetrahedral sites with a decentering of the central atom. The tetrahedral distortion and the relationship between the atom parameter (z) and the c/a ratio were explained on the basis of cell volume optimization respecting the bond valence model, and the role of anharmonic atomic vibrations was emphasized.
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Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Isabelle Trenque, Stéphane Mornet, Antoine Villesuzanne, Manuel Gaudon,