Grid'5000 experiment

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First principle study of Raman in insolators (Networking)

Conducted by

Damien Connétable

Description

Infrared and Raman spectroscopy is widely used to determine and investigate the structure of the finely divided mineral phases, which typically form in soils and weathering environments. It provides information ranging from the detection and identification of specific or minor mineral constituents, hardly accessible from X-ray diffraction techniques, to the determination of the stacking order and ordering pattern of substituting cations in clay minerals. Other applications include the mineralogical quantification in complex samples, the detection of mineral transformations in geological environments and the investigation of the interfacial properties of minerals. Infrared spectroscopy can be performed using a large variety of experimental geometry. We propose in this study to study by means of the density functional perturbative theory the Raman and Infrared spectra in insulators, and in particular oxides (Al-Y-Cr-O systems). By means of the DFPT, one can calculate and predict the vibrational spectra and then Raman active modes.The results will be then compared to experimental measurements done by collaborators (MEMO-CIRIMAT).

Status

planned

Resources

  • Nodes involved: 20
  • Sites involved: 1
  • Minimum walltime: >1d
  • Batch mode: yes

Tools used

DFT codes, QESPRESSO

Results

Not yet

Shared by: Damien Connétable
Last update: 2008-11-18 16:23:10
Experiment #517

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