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Hello,
<div>The code already computes TE properties at constant chemical potential, since the input is indeed the chemical potential mu on a grid using boltz_mu_min, boltz_mu_max and boltz_mu_step.</div>
<div>If what you mean is that you want to compute at a single value mu*, just set boltz_mu_min=boltz_mu_max=mu*, and boltz_mu_step=1.</div>
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<div>From the second part of the question instead you ask about constant carrier concentration.</div>
<div>In this case, you need to </div>
<div>1. Calculate the TE properties, for each temperature of interest, on a grid of mu values (you can compute the full (mu,T) grid in one shot by setting the min/max/step parameters</div>
<div>2. Compute also accurately the DOS (botlzwann can output it)</div>
<div>3. For each temperature, integrate DOS * fermi(mu, T) as a function of the parameter mu, and optimize to find the mu* value so that the integral gives you the correct number of electrons (number of electrons in the simulation + those contributed by doping)
(or minus those, for p doping). Note that DOS needs to be accurately computed for this, the doping contribution is very small).</div>
<div>4. Get the value of the TE coefficients from the grid at the value mu* (possibly interpolating between grid points from point 1, or recomputing them again at the given mu* value)</div>
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<div>Best,</div>
<div>Giovanni</div>
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-- <br>
Giovanni Pizzi<br>
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<i>Group leader, Materials Software and Data Group, PSI<br>
</i><a href="https://www.psi.ch/en/lms/people/giovanni-pizzi">https://www.psi.ch/en/lms/people/giovanni-pizzi</a></div>
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<i>Chargé de cours, EPFL and NCCR MARVEL</i></div>
<div><a href="https://people.epfl.ch/giovanni.pizzi">https://people.epfl.ch/giovanni.pizzi</a></div>
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<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<blockquote type="cite">
<div>On 10 Sep 2025, at 08:50, Abhijeet Jaysingrao kale ic39253 <ic39253@imail.iitm.ac.in> wrote:</div>
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<div dir="ltr">Dear Wannier90 community,
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<div>I am Abhijeet from IIT Madras (India) attempting to study TE properties at varying temperatures but at a particular (constant) carrier concentration. I am converting desired carrier concentration into chemical potential to input the BoltzWann module. Thus,
I would like to know how to compute these TE properties at constant chemical potential (with varying temperature), since, in the input file for BoltzWann, one needs to input <font face="arial narrow, sans-serif">boltz_mu_min</font>, <font face="arial narrow, sans-serif">boltz_mu_max</font>
and <font face="arial narrow, sans-serif">boltz_mu_step</font><font face="arial, sans-serif">.</font></div>
<div><font face="arial, sans-serif"><br>
</font></div>
<div><font face="arial, sans-serif">I understand the chemical potential is influenced by temperature and the other code BoltzTraP2 offers the functionality to compute TE properties </font><span style="font-family:arial,sans-serif">across a range of temperatures </span><span style="font-family:arial,sans-serif">at
a constant carrier concentration. How can we achieve this in BoltzWann?</span></div>
<div><font face="arial, sans-serif"><br>
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<div><font face="arial, sans-serif">Regards,</font></div>
<div><font face="arial, sans-serif">Abhijeet.</font></div>
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