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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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