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Systematic Approach To Calculate the Band Gap Energy of a Disordered Compound with a Low Symmetry and Large Cell Size via Density Functional Theory
[Image: see text] An ab initio calculation based on density functional theory (DFT) was used to verify the disordered structure of a novel oxynitride phosphor host, La(4–x)Ca(x)Si(12)O(3+x)N(18–x), with a large unit cell (74 atoms), low level of symmetry (C2), and large band gap (4.45 eV). Several W...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6640787/ https://www.ncbi.nlm.nih.gov/pubmed/31457141 http://dx.doi.org/10.1021/acsomega.6b00190 |