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Theoretical determination of the Raman spectra of MgSiO 3 perovskite and post‐perovskite at high pressure
Author(s) -
Caracas Razvan,
Cohen Ronald E.
Publication year - 2006
Publication title -
geophysical research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.007
H-Index - 273
eISSN - 1944-8007
pISSN - 0094-8276
DOI - 10.1029/2006gl025736
Subject(s) - raman spectroscopy , perovskite (structure) , spectral line , materials science , phase transition , density functional theory , phase (matter) , high pressure , analytical chemistry (journal) , mineralogy , chemistry , thermodynamics , crystallography , computational chemistry , optics , physics , organic chemistry , chromatography , astronomy
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 MgSiO 3 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.