Publication

Infrared and Raman spectra of disordered materials from first principles

Alfredo Pasquarello, Paolo Umari
2005
Journal Articles

Abstract

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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https://infoscience.epfl.ch/entities/publication/7d35893f-ae15-464c-a070-4d9319afd0a3

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Alfredo Pasquarello, Paolo Umari
2005
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/7d35893f-ae15-464c-a070-4d9319afd0a3

About this result

Related concepts (32)

Raman scattering

Raman scattering or the Raman effect (ˈrɑːmən) is the inelastic scattering of photons by matter, meaning that there is both an exchange of energy and a change in the light's direction. Typically this effect involves vibrational energy being gained by a molecule as incident photons from a visible laser are shifted to lower energy. This is called normal Stokes Raman scattering. The effect is exploited by chemists and physicists to gain information about materials for a variety of purposes by performing various forms of Raman spectroscopy.

Raman spectroscopy

Raman spectroscopy (ˈrɑːmən) (named after Indian physicist C. V. Raman) is a spectroscopic technique typically used to determine vibrational modes of molecules, although rotational and other low-frequency modes of systems may also be observed. Raman spectroscopy is commonly used in chemistry to provide a structural fingerprint by which molecules can be identified. Raman spectroscopy relies upon inelastic scattering of photons, known as Raman scattering.

Electric field

An electric field (sometimes E-field) is the physical field that surrounds electrically charged particles and exerts force on all other charged particles in the field, either attracting or repelling them. It also refers to the physical field for a system of charged particles. Electric fields originate from electric charges and time-varying electric currents. Electric fields and magnetic fields are both manifestations of the electromagnetic field, one of the four fundamental interactions (also called forces) of nature.

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