[Pw_forum] LO-TO splitting in dynmat.x

[lfhuang]

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(黄良锋) 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,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
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