[QE-users] reflection-absorption IR spectra

[Paolo Giannozzi]

The dipole induced by a phonon can be computed from phonon displacements
and effective charges: see variable "polar", computed in routine RamanIR,
file LR_Modules/dynmat_sub.f90, called by PHonon/PH/dynmat.f90

Paolo

On Thu, Jan 7, 2021 at 10:58 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> Hello,
>
> In Reflection-Absorption IR (IR at grazing incidence), only modes that
> induce a nonzero dipole in the direction normal to the surface contribute
> to the spectrum. Is it possible to simulate this in QE?
> In other words: how do I calculate the IR spectrum of flexural phonons of
> a 2D system?
>
> Best regards,
>
> Michal Krompiec, Merck KGaA
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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