[Wien] Effective mass calculations

[Saeid Jalali]

    Dear Prof. Florent BOUCHER                   ,
  Band structures were  Fourier expanded by G. H. K. Madsen and D. J. Singh [Comp. Phys.  Commun. 2006 175, 67], and interfaced to the WIEN2k as an individual  code with the name of BoltzTrap. The expansion is ready to be used to obtain bands-dependent  quantities, e.g. the second derivative of the bands in desired directions to  calculate the effective mass tensor.
    With my best wishes for you,
  S. Jalali

Florent Boucher <Florent.Boucher at cnrs-imn.fr> wrote:  Dear Wien users,
I would like know if some of you already did effective mass calculations 
(for both the top of HOMO and bottow of LUMO) using the band energies 
that come out from the WIEN2k code.
If yes, could you please give me some details how to proceed.
Best regards
Florent

-- 
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| Florent BOUCHER                    |                                    |
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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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