Infrared absorption and Raman spectroscopy in Phonon Software ver. 6.15
Phonon ver.6.15 calculates the spectra of one-phonon
infrared absorption and non-resonant one-phonon Raman spectra from ab initio data.
The spectra for different geometries of the crystal with respect
to the beam can be shown as plots. Phonon provides the irreducible
representations of phonons and determines the TO and LO
group theoretical characters of the modes.
The input data required by Phonon are the
Born effective charge tensors and the Raman tensors. The lasts quantities are the
derivative of the polarizibilities with respect to small atomic
displacements. These quantities determine, respectively, the infrared absorption
intensities, and Raman scattering intensities. Even if the
ab initio data do not obey exactly the symmetry required by
the tensors, Phonon reconstructs theircorrect symetries.
Last update: July 20, 2014 |