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Book Chapter

Theoretical modelling of Raman spectra

By
Razvan Caracas
Razvan Caracas
Ecole Normale Supérieure de Lyon, Laboratoire de Géologie de Lyon, CNRS UMR 5276, 46 allee d’Italie, 69364, Lyon cedex 07, France. E-mail: razvan.caracas@ens-lyon.fr
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Ema Bobocioiu
Ema Bobocioiu
Ecole Normale Supérieure de Lyon, Laboratoire de Géologie de Lyon, CNRS UMR 5276, 46 allee d’Italie, 69364, Lyon cedex 07, France. E-mail: razvan.caracas@ens-lyon.fr
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Published:
January 01, 2012

Abstract

Atomic lattices are not static ensembles of atoms. Rather, the atomic nuclei in solids are continually vibrating. Various factors such as temperature, external electric or magnetic fields, pressure, etc. can affect these vibrations. The pattern of vibrations is structureand compound-dependent. Consequently one of its possible uses is determinative, as recorded in Raman and/or infrared spectra. Here we present briefly the theoretical basis of lattice dynamics in the density-functional perturbation theory formalism. Then we discuss in detail the formalism used to compute the Raman spectra, with both peak position and intensity. We exemplify with the WURM project, a freely available web-based repository of computed physical properties for minerals, focused around Raman spectra.

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Contents

European Mineralogical Union Notes in Mineralogy

Raman spectroscopy applied to Earth sciences and cultural heritage

J. Dubessy
J. Dubessy
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M.-C. Caumon
M.-C. Caumon
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F. Rull
F. Rull
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Mineralogical Society of Great Britain and Ireland
Volume
12
ISBN electronic:
9780903056366
Publication date:
January 01, 2012

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