[Pw_forum] Raman intensities for "metallic systems"

Paolo Giannozzi giannozz at nest.sns.it
Wed Jan 16 11:29:05 CET 2008

On Jan 14, 2008, at 11:50 , Miriam Marques wrote:

> I am emailing a previous unanswered question.
> Is it possible to calculate Raman intensities for "metallic systems"
> such as hcp-metals: Zn, Fe, Zr, Mg, high pressure phases of
> oxygen or high pressure phases of alkali metals using the
> ESPRESSO code?

it depends: what is the expression of Raman intensities in
"metallic systems"? The usual definition of Raman intensities
in the nonresonant limit via derivatives of the polarizabily
(this is what is calculated in Q-E) does not apply to metals.

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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