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Fermi level is not set to zero
Date: 2020/02/19 18:21
Name: noopur

Dear Openmx Users,

I am beginner. I have calculated the band structure of 8-ZGNR (zigzag graphene nanoribbon) which is showing metallic character. The band is slightly below the Fermi level (0 eV) by an amount of -0.029 eV.
However, the chemical potential is -0.132226745364 Hartree (-3.598074726571204 eV). Is it correct or do i need set at zero by hand?

This is big problem with me. Work a head is fully related to this. Any help would be appreciated.

regards,

noopur
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Re: Fermi level is not set to zero ( No.1 )
Date: 2020/02/19 19:14
Name: Naoya Yamaguchi

Hi,

The value of "Chemical potential" in an out file is an absolute value, and energies in the band structure are relative.

Regards,
Naoya Yamaguchi
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Re: Fermi level is not set to zero ( No.2 )
Date: 2020/02/19 20:23
Name: T. Ozaki

Hi,

A similar discussion can be found at
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=975

Regards,

TO
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