Author Topic: Why different boundary conditions get different fermi level?  (Read 2135 times)

0 Members and 1 Guest are viewing this topic.

Offline 395235863

  • Heavy QuantumATK user
  • ***
  • Posts: 81
  • Country: cn
  • Reputation: 0
    • View Profile
Why different boundary conditions get different fermi level?
examples are given as pic.1

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Why different boundary conditions get different fermi level?
« Reply #1 on: March 18, 2016, 10:05 »
Changing a boundary condition may shift the electronic eigenvalue spectrum, and therefore also the Fermi level. Look slike you also used different k-point samplings. This will definitely result in a shift of the Fermi level, but may not affect band energy differences much.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5405
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
And, most importantly, the absolute value of the Fermi level doesn't mean anything, since you don't know the energy zero-point reference. All band structures are always reported relative the Fermi level  and that's typically all that matters.