<div class="MsoNormal" style=""><span style="">Dear </span>Prof. Florent BOUCHER ,<br> <span style="">Band structures were Fourier expanded by G. H. K. Madsen and D. J. Singh [</span><i>Comp. Phys. Commun.</i> <b>2006</b> 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.<span style="font-size: 10pt;"><o:p></o:p></span></div> With my best wishes for you,<br> S. Jalali<br><br><b><i>Florent Boucher <Florent.Boucher@cnrs-imn.fr></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear Wien users,<br>I would like know if some of you already did effective mass calculations <br>(for both the top of HOMO and bottow of LUMO) using the band energies <br>that
come out from the WIEN2k code.<br>If yes, could you please give me some details how to proceed.<br>Best regards<br>Florent<br><br>-- <br> -------------------------------------------------------------------------<br>| Florent BOUCHER | |<br>| Institut des Matériaux Jean Rouxel | Mailto:Florent.Boucher@cnrs-imn.fr |<br>| 2, rue de la Houssinière | Phone: (33) 2 40 37 39 24 |<br>| BP 32229 | Fax: (33) 2 40 37 39 95 |<br>| 44322 NANTES CEDEX 3 (FRANCE) | http://www.cnrs-imn.fr |<br> -------------------------------------------------------------------------<br><br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali
Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail :s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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