Publication

First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states

Alfredo Pasquarello
2003
Journal Articles

Abstract

The HH and HV Raman spectra of vitreous silica are calculated from first principles for a model structure consisting of a disordered network of corner-sharing tetrahedra, for which the vibrational properties were obtained previously. We analyse the contribution of specific atomic motions to the Raman spectra and perform a detailed comparison with respect to the vibrational density of states. We find that the HV spectrum closely resembles the vibrational density of states. By comparison, the HH spectrum shows significant differences and arises almost exclusively from oxygen vibrations.

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https://infoscience.epfl.ch/entities/publication/e2fa96c5-2140-40f8-a9c0-0681cdf6159b

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Alfredo Pasquarello
2003
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/e2fa96c5-2140-40f8-a9c0-0681cdf6159b

About this result

Related concepts (27)

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.

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.

Resonance Raman spectroscopy

Resonance Raman spectroscopy (RR spectroscopy or RRS) is a variant of Raman spectroscopy in which the incident photon energy is close in energy to an electronic transition of a compound or material under examination. This similarity in energy (resonance) leads to greatly increased intensity of the Raman scattering of certain vibrational modes, compared to ordinary Raman spectroscopy. Resonance Raman spectroscopy has much greater sensitivity than non-resonance Raman spectroscopy, allowing for the analysis of compounds with inherently weak Raman scattering intensities, or at very low concentrations.

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First-principles analysis of the Raman spectrum of vitreous silica: comparison with the vibrational density of states

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