Structural and vibrational properties of Si clathrates in a generalized tight-binding molecular-dynamics scheme
- 15 November 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 56 (19) , 12290-12295
- https://doi.org/10.1103/physrevb.56.12290
Abstract
The structural and vibrational properties of Si in two fourfold coordinated crystalline structures (clathrates) are studied and compared with those in the diamond structure using a generalized tight-binding molecular-dynamics scheme. The vibrational spectra reported for both clathrates are obtained using quantum methods and contain many interesting features, the most striking being the presence of a gap. Additionally, theoretical Raman spectra for these clathrates are also presented.Keywords
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