Structural and vibrational properties of Si clathrates in a generalized tight-binding molecular-dynamics scheme

Journal Article · Sat Nov 01 00:00:00 EST 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.56.12290· OSTI ID:553090

Menon, M; Richter, E; Subbaswamy, K R ^[1]

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1. Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky 40506 (United States)

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. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 553090
• Journal Information: Physical Review, B: Condensed Matter, Vol. 56, Issue 19; Other Information: PBD: Nov 1997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
SILICON COMPOUNDS
CRYSTAL STRUCTURE
RAMAN SPECTRA
VIBRATIONAL STATES
CLATHRATES
MOLECULAR DYNAMICS METHOD
PHONONS
ENERGY GAP