[Wannier] Asking about how to calculate chemical potential in case of spin-polarization

Ho Ngoc Nam namsusihs at gmail.com
Tue Jun 2 06:36:45 CEST 2020


Dear everyone,
I have started my calculation with wannier90 for thermoelectric properties
in case of spin-polarization.
As you might know, wannier90 generate some input files (mmn, amn, eig) and
wannier90.win for non-spin case.
It is no problem with this cause I can calculate Chemical potential depend
on temperature based on the DOS generated by wannier90.

However, In case of spin-polarization.  W90 generates files to follow up
and down states (wannier90.dn.eig, wannier90.dn.amn,
wannier90.dn.mmn and wannier90.up.eig, wannier90.up.amn, wannier90.up,mmn).
And then, We will have 2 different DOS from w90 for up and down states.

Cause the difference between Density of state between up and down states.
How can I determine the chemical potential from DOS-up
and DOS-down for the system?
Is it true that I have to get a "total DOS" for 2 states by sum the values
of DOS-up and DOS-down and then divide for 2 (spin state)
and then calculate chemical potential or the other way?.
I have no idea about this.
Could you please help me to answer it. Any comments are highly appreciated.
Thank you very much and have a nice day!

Best regards,
Nam
-- 
**********************************************************************
*Ho Ngoc Nam*
Division of Precision Science & Technology And Applied Physics
Graduate School of Engineering, Osaka University.
2-1 Yamadaoka, Suita, Osaka 565-0871, Japan.
Mobile phone: 080-2466-5369
Email: honam at mat.eng.osaka-u.ac.jp
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