« previous next »
Pages: [1]   Go Down

Author Topic: ZrS2 bandstructure  (Read 3603 times)

0 Members and 1 Guest are viewing this topic.

Offline naomi

  • Regular QuantumATK user
  • **
  • Posts: 16
  • Country: ir
  • Reputation: 0
    • View Profile
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.
Logged

Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 1290
  • Country: dk
  • Reputation: 25
    • View Profile
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.
Logged

Offline naomi

  • Regular QuantumATK user
  • **
  • Posts: 16
  • Country: ir
  • Reputation: 0
    • View Profile
Re: ZrS2 bandstructure
« Reply #2 on: June 6, 2017, 13:33 »
Thx
Logged
Pages: [1]   Go Up
« previous next »