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Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy M(x)Zn(1−x)O
Using the hybrid exchange–correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rock salt (B1), zinc-blende (B3) and wurtzite (B4) phases, including the structural par...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061851/ https://www.ncbi.nlm.nih.gov/pubmed/35518688 http://dx.doi.org/10.1039/c9ra00362b |