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

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Authors
Wright, Kathleen
Blanchard, M.
Alfredsson, M.
Brodholt, J.
Price, G.
Catlow, C.
Date
2005
Type
Journal Article

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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.
Source Title
Journal of Physical Chemistry B
DOI
Faculty
Department of Applied Chemistry
Division of Engineering, Science and Computing
Faculty of Science
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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.