Electronic Structure Study of the High-pressure Vibrational Spectrum of FeS2 Pyrite

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...

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Bibliographic Details
Main Authors: Wright, Kathleen, Blanchard, M., Alfredsson, M., Brodholt, J., Price, G., Catlow, C.
Format: Journal Article
Published: American Chemical Society 2005
Online Access:http://hdl.handle.net/20.500.11937/20237
Description
Summary: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.

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