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research article

Infrared and Raman spectra of disordered materials from first principles

Umari, P.
•
Pasquarello, Alfredo  
2005
Diamond and Related Materials

We describe a scheme for calculating the infrared and Raman spectra of large model structures from first principles. Our scheme is based on the application of a finite electric field in density functional calculations with periodic boundary conditions. Coupling tensors for infrared and Raman spectra are obtained by numerically calculating first and second derivatives of the atomic forces with respect to the electric field. The method is illustrated through a study of the vibrational properties of vitreous silica, including inelastic neutron scattering, infrared, and Raman spectroscopies. (c) 2004 Elsevier B.V. All rights reserved.

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Type
research article
DOI
10.1016/j.diamond.2004.12.007
Web of Science ID

WOS:000230064000005

Author(s)
Umari, P.
Pasquarello, Alfredo  
Date Issued

2005

Published in
Diamond and Related Materials
Volume

14

Issue

8

Start page

1255

End page

1261

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43499
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