Infrared absorption in amorphous silicon fromab initiomolecular dynamics
作者:
Alberto Debernardi,
Marco Bernasconi,
Manuel Cardona,
Michele Parrinello,
期刊:
Applied Physics Letters
(AIP Available online 1997)
卷期:
Volume 71,
issue 18
页码: 2692-2694
ISSN:0003-6951
年代: 1997
DOI:10.1063/1.120188
出版商: AIP
数据来源: AIP
摘要:
We present anab initiocalculation of the infrared vibrational spectrum of amorphous silicon. The electron polarization, which is the main ingredient to obtain the infrared spectra, is evaluated using the recent formulation in terms of Berry’s phase, while the time evolution of the system is studied using Car–Parrinello molecular dynamics. Our results are in quantitative agreement with experimental data and also with the results of empirical calculations based on a bond-dipole model. ©1997 American Institute of Physics.
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