Structure and Vibrational Spectra
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Authors
Dovesi, R.
Ferrari, A.
De La Pierre, Marco
Orlando, R.
Noël, Y.
Date
2013Type
Book Chapter
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Dovesi, R. and Ferrari, A. and De La Pierre, M. and Orlando, R. and Noël, Y. 2013. Structure and Vibrational Spectra, in Jan Reedijk, K. (ed), Comprehensive Inorganic Chemistry II: From Elements to Applications (2nd ed), pp. 971-987. Amsterdam: Elsevier.
Source Title
Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications
ISBN
School
Nanochemistry Research Institute
Collection
Abstract
The way ab initio simulation provides the vibrational properties of crystalline compounds is described. The transverse optical (TO) and longitudinal optical (LO) branches of the infrared (IR) spectrum, the TO-LO splitting, the IR intensities, the vibrational contribution to the dielectric tensor, the Born effective charges, and the reflectance spectrum of large unit cell compounds such as forsterite (Mg2SiO4, 28 atoms/cell, olivine family) and grossular (Ca3Al2Si3O12, 80 atoms/cell, garnet family), are presented and discussed. Tools for the interpretation of the atomic motion for each normal mode are illustrated with examples.