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dc.contributor.authorDovesi, R.
dc.contributor.authorFerrari, A.
dc.contributor.authorDe La Pierre, Marco
dc.contributor.authorOrlando, R.
dc.contributor.authorNoël, Y.
dc.date.accessioned2017-01-30T11:11:51Z
dc.date.available2017-01-30T11:11:51Z
dc.date.created2015-10-29T04:09:55Z
dc.date.issued2013
dc.identifier.citationDovesi, 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.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/9316
dc.identifier.doi10.1016/B978-0-08-097774-4.00941-4
dc.description.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.

dc.publisherElsevier Ltd
dc.titleStructure and Vibrational Spectra
dc.typeBook Chapter
dcterms.source.volume9
dcterms.source.startPage971
dcterms.source.endPage987
dcterms.source.titleComprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications
dcterms.source.isbn9780080965291
curtin.departmentNanochemistry Research Institute
curtin.accessStatusFulltext not available


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