Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite
dc.contributor.author | Wright, Kathleen | |
dc.contributor.author | Blanchard, M. | |
dc.contributor.author | Alfredsson, M. | |
dc.contributor.author | Brodholt, J. | |
dc.contributor.author | Price, G. | |
dc.contributor.author | Catlow, C. | |
dc.date.accessioned | 2017-01-30T12:18:05Z | |
dc.date.available | 2017-01-30T12:18:05Z | |
dc.date.created | 2008-11-12T23:32:09Z | |
dc.date.issued | 2005 | |
dc.identifier.citation | Wright, K. and Blanchard, M. and Alfredsson, M. and Brodholt, J. and Price, G. and Catlow, C. 2005. Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite. Journal of Physical Chemistry B. 109: 22067-22073. | |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/20237 | |
dc.identifier.doi | 10.1021/jp053540x | |
dc.description.abstract |
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. | |
dc.publisher | American Chemical Society | |
dc.title | Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite | |
dc.type | Journal Article | |
dcterms.source.volume | 109 | |
dcterms.source.startPage | 22067 | |
dcterms.source.endPage | 22073 | |
dcterms.source.title | Journal of Physical Chemistry B | |
curtin.identifier | EPR-581 | |
curtin.accessStatus | Fulltext not available | |
curtin.faculty | Department of Applied Chemistry | |
curtin.faculty | Division of Engineering, Science and Computing | |
curtin.faculty | Faculty of Science |