Microscopic understanding of vibrational spectra of amorphous selenium

Infrared (IR) and Raman spectra of amorphous selenium are calculated for atomic structures obtained by classical molecular dynamics simulation with a realistic chain model based on an ab initio molecular orbital method. The relative position between the main IR and polarized Raman peaks in the stret...

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Bibliographic Details
Published inJournal of non-crystalline solids Vol. 312; pp. 168 - 171
Main Authors Nakamura, Kazuma, Ikawa, Atushi
Format Journal Article Conference Proceeding
LanguageEnglish
Published Amsterdam Elsevier B.V 01.01.2002
Elsevier
Subjects
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Physics
Vibrational states in disordered systems
78.30.-j
R110
71.55.jv
I160
A200
M290
Raman spectra
Molecular orbital method
Phonon dispersion
Vibrational modes
Molecular dynamics method
Phonon density of states
Ab initio calculations
Amorphous state
Infrared spectra
Selenium
Experimental study
Atomic structure
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Summary:Infrared (IR) and Raman spectra of amorphous selenium are calculated for atomic structures obtained by classical molecular dynamics simulation with a realistic chain model based on an ab initio molecular orbital method. The relative position between the main IR and polarized Raman peaks in the stretching band is explained in terms of the phonon dispersion of a regular helical Se chain.
ISSN:0022-3093
1873-4812
DOI:10.1016/S0022-3093(02)01680-0