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Metallic nanotube
Date: 2023/09/21 04:21
Name: Amina   <>

Dear professor Ozaki,
I am trying to study the band structure and DOS of optimized pristine (15.0) zigzag carbon nanotube, according to literature, zigzag carbon nanotubes multiples of three are metallic.

My result.....>
The result I obtained does not match the literature (figure 4) ....>

I couldn't copy here my input file due to the large number of atoms, can I send it to you by email?

I wish you can help me to fix this issue?
PS: I got the same problem with zigzag (12.0) CNT

Thank you very much.
Best regards,
Page: [1]

Re: Metallic nanotube ( No.1 )
Date: 2023/10/12 08:38
Name: T. Ozaki


I could reproduce your result showing that a small gap opens at the gamma point.
I am wondering that the the gap opening must be sensitive to the structure of CNT.
I noticed that the bond lengths in you structure vary from 1.42 to 1.429 Ang.
This might be the origin of the gap opening.

As for the DOS calculation, you specified "scf.Kgrid 1 1 1" for the SCF calculation.
So, the eigenvalue solver is automatically switched to "Cluster", and only the gamma point
is taken into account in the DOS calculation even if you specify "Dos.Kgrid 1 1 11" for
the DOS calculation.

The solution is to specify "scf.Kgrid 1 1 2" for the SCF calculation.
Then, "Dos.Kgrid 1 1 11" will be properly treated.


Re: Metallic nanotube ( No.2 )
Date: 2023/10/15 01:46
Name: Amina

Dear professor,

Okay, I get it, I will try that and let you know.
Thank you very much for your reply and help.

Best regards.

Page: [1]

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