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Towards a generalized vision of oxides: disclosing the role of cations and anions in determining unit-cell dimensions
Theoretical calculations of the electron-localization function show that, at the volumes of the two CaO phases (rocksalt and CsCl type), the parent Ca structures (fcc: face-centred cubic and sc: simple cubic, respectively) exhibit charge concentration zones which coincide with the positions occupied...
| Autores principales: | , |
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| Formato: | Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2010
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2873863/ https://www.ncbi.nlm.nih.gov/pubmed/20484804 http://dx.doi.org/10.1107/S0108768110013200 |