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First-Principles Analysis of Vibrational Properties of Type II SiGe Alloy Clathrates
We have mostly performed vibrational studies of Type-II silicon-germanium clathrate alloys, namely, Si(136-x)Ge(x) (0 < x ≤ 128), using periodic density functional theory (DFT). Our computed lattice constant for various stoichiometric amount, namely, x, of Ge agrees to some extent with the observ...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6566651/ https://www.ncbi.nlm.nih.gov/pubmed/31083355 http://dx.doi.org/10.3390/nano9050723 |