Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite
Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and ?-point phonons of FeS2 pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experime...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/20237 |
| _version_ | 1848750250664132608 |
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| author | Wright, Kathleen Blanchard, M. Alfredsson, M. Brodholt, J. Price, G. Catlow, C. |
| author_facet | Wright, Kathleen Blanchard, M. Alfredsson, M. Brodholt, J. Price, G. Catlow, C. |
| author_sort | Wright, Kathleen |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and ?-point phonons of FeS2 pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experimental data available up to 50 GPa,1 and we predict the evolution with pressure of the IR-active modes for which no high-pressure spectroscopic data have been reported so far. Over the wide pressure range investigated here, all vibrational frequencies depend nonlinearly on pressure; their pressure dependence is quantified by determining the full set of mode Gru?neisen parameters and their pressure derivatives. |
| first_indexed | 2025-11-14T07:33:51Z |
| format | Journal Article |
| id | curtin-20.500.11937-20237 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:33:51Z |
| publishDate | 2005 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-202372018-08-31T07:14:41Z Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite Wright, Kathleen Blanchard, M. Alfredsson, M. Brodholt, J. Price, G. Catlow, C. Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and ?-point phonons of FeS2 pyrite up to 150 GPa. The linear response method is employed to calculate the vibrational properties. Raman-active modes are in excellent agreement with the experimental data available up to 50 GPa,1 and we predict the evolution with pressure of the IR-active modes for which no high-pressure spectroscopic data have been reported so far. Over the wide pressure range investigated here, all vibrational frequencies depend nonlinearly on pressure; their pressure dependence is quantified by determining the full set of mode Gru?neisen parameters and their pressure derivatives. 2005 Journal Article http://hdl.handle.net/20.500.11937/20237 10.1021/jp053540x American Chemical Society restricted |
| spellingShingle | Wright, Kathleen Blanchard, M. Alfredsson, M. Brodholt, J. Price, G. Catlow, C. Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title_full | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title_fullStr | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title_full_unstemmed | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title_short | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite |
| title_sort | electronic structure study of the high-pressure vibrational spectrum of fes2 pyrite |
| url | http://hdl.handle.net/20.500.11937/20237 |