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First-Principles Study of the Electronic, Vibrational Properties and Anharmonic Effects of Some Si-Based Type-II Binary Clathrates
Electronic, vibrational, and anharmonic studies on some binary clathrate A(x)Si(136) (A = Na, K, Rb, Cs; 0 < x ≤ 24) are theoretically presented. The Fermi energy lies in the range of 1.1 eV to 1.4 eV for Na(x)Si(136) and increases as stoichiometry (x) is tuned from 8 to 12 to 16. The determined...
| 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/PMC6384697/ https://www.ncbi.nlm.nih.gov/pubmed/30754639 http://dx.doi.org/10.3390/ma12030536 |