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The polarization of semi-metallic system
Date: 2024/07/10 19:04
Name: anonym

Dear Contributor,
I am calculating the electric polarization of semiconductor systems. However, in the para-electric state, my system changes to be semi-metallic, so I get the metallic notification during the calculation with polB even though the polarization number is still reasonable. Therefore, I would like to ask whether polB can differentiate the semi-metallic and metallic result.

I am looking forward to your response.
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Re: The polarization of semi-metallic system ( No.1 )
Date: 2024/07/11 16:55
Name: T. Ozaki


polB monitors how many bands are located below the chemical potential,
and compares it with a half of the number of valence electrons.
If they are different from each other, polB shows up the warning message.
In case of a semimetal, the violation happens in a tiny volume of the Brillouin zone,
which might be a reson why the computational result still remains a reasonable range.


Re: The polarization of semi-metallic system ( No.2 )
Date: 2024/07/18 10:58
Name: anonym

Dear Ozaki-sensei,
Thank you very much for your response, it is very clear and helpful.


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