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

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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

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