[Pw_forum] Electronic thermal conductivity (ElecTC)

[Tapas Kar]

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 " <lfhuang at theory.issp.ac.cn>
Subject: Re: [Pw_forum] Electronic thermal conductivity
To: " pw_forum " <pw_forum at pwscf.org>
Message-ID: <20090625090926.10753.qmail at ms.hfcas.ac.cn>
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<mailto: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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