[Wien] BoltzTraP : Problem

[Parker, David S.]

Ali, the thing to remember is that in a physical experiment the doping level is independent of temperature.  In semiconductors
The chemical potential is a function of temperature, and what you need to do is interpolate the data (in case.trace) at a fixed doping level, not at fixed chemical potential.  Good luck – David Parker

From: Ali ALLAM <ali.allam2 at hotmail.com<mailto:ali.allam2 at hotmail.com>>
Reply-To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Monday, October 29, 2012 9:29 AM
To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Subject: [Wien] BoltzTraP : Problem



Dear Wien2k users

I am PhD student

I work on wien2k and BoltzTraP codes

My problem is how to extract the value of the seebeck coefficient versus the Temperature

My input is :

WIEN
0 0 0 0.0
0.814 0.0005 0.1 712
CALC
3
BOLTZ
0.15
1000. 50.
-1
HISTO

In the file case.trace, i obtain different value of fermi energy at different Temperatures and at different carrier concentrations

Thus, which seebeck coefficient i choose ? (the carrier concentartion varies at the same time with the fermi enegy and the temperature)

With my best regards

Ali ALLAM
Aix Marseille university
PhD - Physics of materials
Marseille 13013 - FRANCE