Hi Hannan,
as to the technical details on using Boltztrap, I cannot say anything
since I have never really used it. Indeed, the shift (-0.15;0.15) to
(-0.1;0.2) seems strange (given your results I saw). However, as for the
symmetry: it may often look like that but for sure, if you look closer,
the symmetry will most likely not be really there. There's no general
reason why this should be so unless the bands are perfectly symmetric
around Ef.
Karel
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
On Tue, 5 Apr 2016, hannan.sa...@uv.es wrote:
Dear Gerhard; I subtracted the value of the Fermi energy that is
corresponding to this case(the value of the Fermi energy in the case.scf
file) from each values in the column of the chemical potential, and then
I got the zero at one of them. As I understand it should be done in that
way, doesn't it?
But there is something that I don't understand, in the case.intrans file
I assigned the value of efcut=0.15(the energy range of the chemical
potential around efermi) even though in the case.trace file I see that
the calculations have been run by using chemical potential over the
range 0.1 lower than the Fermi energy till 0.2 higher than the Fermi
energy(not 0.15 in both sides)
I expected that the seebeck is symmetric around zero chemical potential
just because in almost all the articles that I have read about the
boltztrap calculations, the seebeck coefficient is symmetric around zero
chemical; they got the p-type at the negative values of the chemical
potential and the n-type at the positive one. In my case, I got the n
and p type at the positive values of the chemical potential.
Best regards
Hannan
why do you expect that the Seebeck is symmetric arround zero chemical potential
(whatever you assume to be the Zero)
is your density of states symmetric with respect to the middle of the band gap ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hannan.sa...@uv.es
[hannan.sa...@uv.es]
Gesendet: Montag, 4. April 2016 06:34
An: A Mailing list for WIEN2k users
Betreff: [Wien] Seebeck coefficient_Boltztrap
Dear Wien2k users;
I'm using the boltztrap code to study the thermoelectric properties of some
semiconducting materials.
I run the process and I got the results. But I have a problem; when I drew the
figure that represents the Seebeck coefficient as a function of the chemical
potential, I didn't get the curve symmetric around zero chemical potential. I
got the curve at the right of the zero chemical potential.
Also I tried to reproduce the examples that are given in the package like
Bi2te3, to know if it is happened only with these materials, and I had the same
problem.
What could be the mistake that I did in the calculations?
Best regards
Hannan
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