Dear Wang, H.:
LO-TO splitting always exists in Brillouin zone, but two points are worth
noting:
(1) it is caused by short-range interactions, which are calculated directly
from DFPT. The splitting at Gamma point is due to long-range dipolar
interaction, which needs postprocessing with Born charge;
(2) only cubic crystals has LO and TO braches.
Best Wishes!
Yours Sincerely
L. F. Huang
> From: xirainbow
> Subject: Re: [Pw_forum] LO-TO splitting in dynmat.x
> To: PWSCF Forum
> Message-ID:
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all:
> Is there LO-TO splitting far away from Gamma point?
> How large is the influence range of LO-TO splitting in Brillouin zone? One
> hundred percent?
> Thanks in advance;)
>
> --
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
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L.F.Huang(???) DFT and phonon physics
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Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
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