Structure and Vibrational Spectra
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, th...
| Main Authors: | , , , , |
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| Format: | Book Chapter |
| Published: |
Elsevier Ltd
2013
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| Online Access: | http://hdl.handle.net/20.500.11937/9316 |
| _version_ | 1848745913816711168 |
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| author | Dovesi, R. Ferrari, A. De La Pierre, Marco Orlando, R. Noël, Y. |
| author_facet | Dovesi, R. Ferrari, A. De La Pierre, Marco Orlando, R. Noël, Y. |
| author_sort | Dovesi, R. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:24:55Z |
| format | Book Chapter |
| id | curtin-20.500.11937-9316 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:24:55Z |
| publishDate | 2013 |
| publisher | Elsevier Ltd |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-93162017-09-13T14:48:44Z Structure and Vibrational Spectra Dovesi, R. Ferrari, A. De La Pierre, Marco Orlando, R. Noël, Y. 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. 2013 Book Chapter http://hdl.handle.net/20.500.11937/9316 10.1016/B978-0-08-097774-4.00941-4 Elsevier Ltd restricted |
| spellingShingle | Dovesi, R. Ferrari, A. De La Pierre, Marco Orlando, R. Noël, Y. Structure and Vibrational Spectra |
| title | Structure and Vibrational Spectra |
| title_full | Structure and Vibrational Spectra |
| title_fullStr | Structure and Vibrational Spectra |
| title_full_unstemmed | Structure and Vibrational Spectra |
| title_short | Structure and Vibrational Spectra |
| title_sort | structure and vibrational spectra |
| url | http://hdl.handle.net/20.500.11937/9316 |