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Author Topic: ZrS2 bandstructure  (Read 3604 times)

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Offline naomi

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ZrS2 bandstructure
« on: May 29, 2017, 08:56 »
Hey guys
I am trying to simulate ZrS2 monolayer. Actually, I tried many times last week to get its band structure.

Bandstructure of 1*1*2 is different with 2*2*1. My question is how I am able to get same band structure?

I used GGA/PBE/DZP with ecut off 75Hartree and sampling 60.60.1 for my calculation.

Please look at my attached files and let me know what's wrong with my results.


Thanks in advanced.
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Offline Petr Khomyakov

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Re: ZrS2 bandstructure
« Reply #1 on: May 31, 2017, 11:12 »
The band plot is perhaps different since you have a band folding as result of using a larger (2x2) lateral unit cell. It also means that the Brillouin zone of the 2x2 cell is smaller than that of the 1x1 primitive cell.
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Offline naomi

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Re: ZrS2 bandstructure
« Reply #2 on: June 6, 2017, 13:33 »
Thx
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