Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments

@inproceedings{Clark2010CalculationOI,
  title={Calculation of infrared and Raman vibration modes of magnesite at high pressure by density-functional perturbation theory and comparison with experiments},
  author={Stewart J Clark and Paul Jouanna and Julien Haines and David Mainprice},
  year={2010}
}
We predict the IR-TO, IR-LO and Raman modes (wave numbers and intensities) of magnesite (MgCO3) up to 50 GPa, at T = 0 K, using the densityfunctional perturbation theory up to a third order perturbation, under the harmonic assumption. The predicted IR-TO and Raman mode wave numbers, the mode Grüneisen parameters and the Davydov splittings are systematically compared with experimental data for all modes up to the pressures of 10–30 GPa and for some modes up to 50 GPa. Existing experiments allow… CONTINUE READING
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