Electronic structure study of the high-pressure vibrational spectrum of FeS 2 pyrite

Marc Blanchard, Maria Alfredsson, John Brodholt, G. David Price, Kate Wright, C. Richard A. Catlow

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


Plane-wave density functional calculations are used to investigate the pressure dependence of the geometry and F-point phonons of FeS 2 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 Grüneisen parameters and their pressure derivatives.

Original languageEnglish
Pages (from-to)22067-22073
Number of pages7
JournalJournal of Physical Chemistry B
Issue number46
Publication statusPublished - 24 Nov 2005
Externally publishedYes


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