Author Topic: Hubbard U  (Read 4061 times)

0 Members and 1 Guest are viewing this topic.

Offline meena

  • Heavy QuantumATK user
  • ***
  • Posts: 37
  • Country: in
  • Reputation: 0
    • View Profile
Hubbard U
« on: August 21, 2017, 12:03 »
Dear staff

what is the hubbard U potential for carbon and fluorine atom


thanks

Offline berna

  • Heavy QuantumATK user
  • ***
  • Posts: 56
  • Country: tr
  • Reputation: 0
    • View Profile
Re: Hubbard U
« Reply #1 on: August 21, 2017, 12:13 »
I think you do not need Hubbard U correction for carbon and its allotropes. Because C atoms do not have d or f orbitals.

Offline meena

  • Heavy QuantumATK user
  • ***
  • Posts: 37
  • Country: in
  • Reputation: 0
    • View Profile
Re: Hubbard U
« Reply #2 on: August 21, 2017, 12:55 »
hello

What about the hubbard U potential for fluorine

Offline berna

  • Heavy QuantumATK user
  • ***
  • Posts: 56
  • Country: tr
  • Reputation: 0
    • View Profile
Re: Hubbard U
« Reply #3 on: August 21, 2017, 13:07 »
Atomic number of fluorine is 9. Its orbital configuration is 1s2 2s2 2p5. Then you don't need to use Hubbard term for fluorine, either.
« Last Edit: August 21, 2017, 13:27 by berna »

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Hubbard U
« Reply #4 on: September 8, 2017, 01:08 »
There is no such things as "the" U value for any element. You adjust the U values to change the band gap of certain materials, typically by fitting to experimental values. In general it helps people answering your questions if you provide a bit more information, such as "I need this because I'm trying to get a more correct band gap of material X, and I'm getting a too low value with LDA compared to papers I've read, e.g. PRB 123, 222xx (1995)".

Now, you don't strictly need the material to have d-orbitals to use a Hubbard model, but the theoretical background kind of assumes that the band gap changes due to an improved description of the localization of d-electrons.