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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...

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Bibliografiske detaljer
Udgivet i:Materials (Basel)
Main Authors: Xue, Dong, Myles, Charley W.
Format: Artigo
Sprog:Inglês
Udgivet: MDPI 2019
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6384697/
https://ncbi.nlm.nih.gov/pubmed/30754639
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ma12030536
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