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...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2005
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| Online Access: | http://hdl.handle.net/20.500.11937/20237 |