[Wannier] Boltzmann transport
yshzhang88 at yahoo.com
Fri Dec 20 19:52:32 CET 2013
I am trying to use Wannier90 to calculate the Boltzmann transport of silicon as described in the tutorial (example16). Following the steps in the tutorial, I successfully obtain all Boltzmann output files, such as silicon_seebeck.dat. In the further step to test the convergence of the transport properties, I increase the k-mesh to 60x60x60. But running 'postw90' gives an error "Problem reading eigenvalue file Si.eig". I understand it is because the number of k-points in the si.win doesn't match with those in si.eig. Obviously, redo 'pwscf' 'nscf' calculations with (60x60x60) will solve the problem. But it is very time-consuming. I thought Wannier90 could interpolate the (60x60x60) eigenvalues by using the DFT calculated less-dense k-meshes. Could you please let me know how to do that?
Another question is about how to calculate the Seebeck coefficient as a function of the temperature. Even though the tutorial describes it in the example16, I didn't fully get it. The doping concentration is not only a function of temperature but also depends on the effective mass of electron/hole. Can I find the mass somewhere in the Wannier90 output? Can you provide a S(T) plot of Si? I can use it to calibrate my calculations. Generally, could Wannier90 provide a program to calculate S(T) directly?
Materials Science & Engineering
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