Theoretical determination of the Raman spectra of MgSiO3 perovskite and post-perovskite at high pressure

Abstract

We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of MgSiO3 perovskite and post-perovskite. At high pressures, the Raman powder spectra reveals three main peaks for the perovskite structure and one main peak for the post-perovskite structure. Due to the large differences in the spectra of the two phases Raman spectroscopy can be used as a good experimental indication of the phase transition.

16 pages, submitted to Geophysical Research Letters

References in corpus (4)

• Phonons and related properties of extended systems from density-functional perturbation theory
• Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
• First principles calculation of vibrational Raman spectra in large systems: signature of small rings in crystalline SiO2
• First-order Raman spectra of double perovskites AB${}^{\prime }1/2B$''{1/2}O3

Cited by in corpus (2)

• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
• Vibrational and dielectric properties of monolayer transition metal dichalcogenides