Hello, If I understand correctly, this is not a discontinuity and the result is correct. When the chemical potential is in the valence band (p-doping) S is positive (transport by holes). When the chemical potential is in the conduction band (n-doping) S is negative (transport by electrons). In between S must be zero somewhere. « Where » is in the band gap, where there is no carriers.
Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr Le 28 mars 2017 à 10:24, elsa...@alumni.uv.es a écrit : > Dear Wien2k users, > I was calculating the transport properties for 2D material. In my results > when I represented the seebeck coeffecient as a function of the chemical > potential, I found discontinuty in the seebeck coefficient as I have many > zero values for it at different value of the chemical potentials. I don't > know if this behaviour is normal or may be I have a problem in the > calculation. I attached in this message the shape of the curve for the case > to be able to see it. > Best regards > Ana > > <Seebeck coefficient.docx>_______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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