STRUCTURAL AND VIBRATIONAL PROPERTIES OF SI CLATHRATES IN A GENERALIZED TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME

Authors
MENON M RICHTER E SUBBASWAMY KR
Citation
M. Menon et al., STRUCTURAL AND VIBRATIONAL PROPERTIES OF SI CLATHRATES IN A GENERALIZED TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME, Physical review. B, Condensed matter, 56(19), 1997, pp. 12290-12295
Citations number
27
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
56
Issue
19
Year of publication
1997
Pages
12290 - 12295
Database
ISI
SICI code
0163-1829(1997)56:19<12290:SAVPOS>2.0.ZU;2-7
Abstract
The structural and vibrational properties of Si in two fourfold coordi nated crystalline structures (clathrates) are studied and compared wit h those in the diamond structure using a generalized tight-binding mol ecular-dynamics scheme. The vibrational spectra reported for both clat hrates 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.