[Pw_forum] Electronic thermal conductivity (ElecTC)

[lfhuang]

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(黄良锋) ph.D candidate
======================================================================
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: 86-551-5591464-328(office)
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Web: http://theory.issp.ac.cn (website of our theory group)
http://www.issp.ac.cn    (website of our institute)
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