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DosMain issue in metal-graphene heterostructures
Date: 2020/01/23 22:09
Name: Samuel Dechamps   <samuel.dechamps@uclouvain.be>

Dear OpenMX developers,

recently, I studied vertical heterostructures of metals and trilayer graphene (3L-Gr).

A system is structurally defined as : metal - 3L-Gr - metal; with the slab of metal being some nanometers thick.

I wanted to study the shift of the Dirac cone depending on the distance between the 3L-Gr and the metal slabs (noted d_vdW).

However, I noticed something weird. For large d_vdW, the DoS obtained was not at all equivalent to the one of isolated 3L-Gr (even for distances larger than the sum of the cut-off radii of the metal and carbon atoms).

I'm pretty sure there is no error in the main code calculation. My intuition is that there is an issue in the post-processing routine (i.e. DosMain).

Here is the output in the case of Ag (with d_vdW=4A) : https://drive.google.com/open?id=1X5rxKFU3pA5B1sfxsPCcwUi9zTQjbGRV

Here is the corresponding Dos.vec : https://drive.google.com/open?id=1fgvaBobTkMY5LYSZc79By6tZoQc-n7cu

Here is the corresponding Dos.val : https://drive.google.com/open?id=1SP1Eje1ZXLBzqSdHL6tKrmyWUQvRNx4_

Here is the corresponding DoS for the carbon atoms : https://drive.google.com/open?id=1lnzHBcg1L_OlapDWARlGWCj3CQNyof45

Best regards,
Samuel

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Re: DosMain issue in metal-graphene heterostructures ( No.1 )
Date: 2020/01/25 14:35
Name: T. Ozaki

Hi,

Thanks for your detailed report.

I could reproduce your problem using Ver. 3.9 and identified the cause.
The problem is caused by an improper treatment in Band_DFT_Dosout.c that states near
the Fermi level are not properly included in the .Dos.val and .Dos.vec files.

For the meanwhile, you can resolve the problem by changing a keyword
from
Dos.Erange -2.0 2.0

to
Dos.Erange -10.0 10.0

and perform the SCF calculations by OpenMX again.

We are going to release a patch for the problem after other bugs are fixed.

Regards,

TO
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