Abstract
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 language | English |
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Pages (from-to) | 22067-22073 |
Number of pages | 7 |
Journal | Journal of Physical Chemistry B |
Volume | 109 |
Issue number | 46 |
DOIs | |
Publication status | Published - 24 Nov 2005 |
Externally published | Yes |