Dear Tapas Kar:
In 2004, S. Piscanec et al. calculated the e-p interaction constants of
graphite by DFPT [ref. 1], and then in 2005, they applied these constants
approximately to the calculation of transport properties of carbon nanotubes
[ref. 2]. You also could look at another paper on the e-p scattering in
metallic SWCNT[ref. 3]. There are a lot of papers on this kind of things, and I
just did the calculations for fun and practice nearly two years ago, so I had
not published any paper on it. And if you want to calculate the e-ph coupling
derectly in nanotubes, there will be two difficulties: (1) tremendous cpu
times; (2) complicated band structures. So, in my opinion, analytical
derivation should be prefered here, just like the way in [ref. 2]. In addition,
I'm not a professor, and I'm a ph.D candidate. I'm sorry for having not
mentioned it in my affiliation before :).
[1] S. Piscanec et al., "Kohn anomalies electron-phonon interactions in
graphite", PRL 93, 185503 (2004)
[2] M. Lazzeri et al. "Electron transport and hot phonons in carbon nanotubes",
PRL 95, 236802 (2005)
[3] J. Park et al, "Electron-phonon scattering in metallic single-walled carbon
nanotubes", Nano Letters 4, 517 (2004)
Best Wishes!
Yours Sincerely
L. F. Huang
> Date: Thu, 25 Jun 2009 07:55:45 -0400
> From: Nicola Marzari
> Subject: Re: [Pw_forum] Electronic thermal conductivity
> To: PWSCF Forum
> Message-ID:
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
>
>
> Dear Tapas,
>
> indeed - one generally calculates the electronic electrical
> conductivity, and then just used the Wiedemann-Franz law to estimate the
> electronic thermal conductivity.
>
> For the electrical conductivity, I'd be fairly impressed by Huang
> if he had managed to do that from el-ph calculations - the dependence on
> k,k+q seems to require very careful integrations to estimate lifetimes ?
>
> nicola
>
> Date: Thu, 25 Jun 2009 11:11:45 -0600
> From: Tapas Kar
> Subject: Re: [Pw_forum] Electronic thermal conductivity (ElecTC)
> To: "lfhuang at theory.issp.ac.cn"
> Cc: "pw_forum at pwscf.org"
> Message-ID:
>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Prof. Huang,
> Thanks a lot for your reply. I would appreciate reference and reprint of your
> grapheme work.
> Is it possible to estimate ElecTC for finite size nanotubes, considering
> molecular model.
> Are molar heat capacity (Cv) and thermal energy of nanotube (terminated with
> hydrogen) useful to estimate Elec Thermal conductivity?
>
> Well, I am a chemist and trying to understand physics of nanocomposites.
> I appreciate your help and suggestion
> Best regards,
> Tapas
>
> Date: Thu, 25 Jun 2009 17:09:26 +0800
> From: " lfhuang "
> Subject: Re: [Pw_forum] Electronic thermal conductivity
> To: " pw_forum "
> Message-ID:
> Content-Type: text/plain; charset="utf-8"
>
> Dear Tapas Kar:
> In my opinion, you may need some analytical derivation after DFT
> calculations. I have calculated the semiclassical transport properties of the
> electrons in graphene. First, I calculated the band structure and
> electron-phonon interactions by PWSCF, and then I derived the transport
> properties using Boltzmann equation. Because the band structure of graphene
> is not complicated, it is not hard for me to understand the physics and
> calculate the transport properties. May these can be helpful to you. In
> addition, please put your own affiliation at the bottom of you email, because
> that is a netiquette.
> Best Wishes!
> L. F. Huang
>
> -----------------------------------------------------------------------------------------------
> Tapas Kar, Ph. D
> Research Assistant Professor
> Department of Chemistry & Biochemistry
> Utah State University
> Logan, UT 84322-0300
>
> Tel: 435-797-7230
> Fax: 435-797-3390
> Email: tapas.kar at usu.edu
> Web: http://www.chem.usu.edu/~tapaskar/
>
> http://www.chem.usu.edu/pages/research%20pages/webpages/tapaskar.html
>
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>
------
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L.F.Huang(???) ph.D candidate
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