Author Topic: BandGap from plot  (Read 4734 times)

0 Members and 1 Guest are viewing this topic.

Offline hellboy

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Reputation: 0
    • View Profile
BandGap from plot
« on: November 29, 2010, 14:37 »
Dear Sir, Is it possible to find band gap and HOMO/LUMO from Energy Bands plot using
Code
calculateEnergyBands(scf,k)
? please see the attached energy band plot
« Last Edit: November 29, 2010, 14:42 by hellboy »

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
BandGap from plot
« Reply #1 on: November 29, 2010, 14:41 »
Since you are using the old version 2008.10, you may find this useful: http://quantumwise.com/forum/index.php?topic=25.0

Offline hellboy

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Reputation: 0
    • View Profile
BandGap from plot
« Reply #2 on: November 29, 2010, 14:45 »
The script written by Nordland, in the link which you mentioned above fails for semiconducting material, I tried that script and got wrong results for few configurations, while also got correct results for few systems.

can't we use energy band plot to find band gap?
« Last Edit: November 29, 2010, 15:01 by hellboy »

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
BandGap from plot
« Reply #3 on: November 29, 2010, 15:02 »
The script works in many cases, for sure. The difficulty in using the "plot" from a general perspective is that you don't know where the minimum and maximum are; they may not occur for the same k, and although your example shows what seems to be a 1D system, it becomes very complicated in 3D.

In your simple case one could of course extract the "HOMO" and "LUMO" bands (i.e. the lowest conduction band and highest valence band) and take the difference in all points and take the smallest value, but this assumes a direct band gap.

A more general approach (for 1D) would instead be to search (over k) these two bands for the minimum/maximum. There are many generic numerical approaches for finding a minimum and maximum of a curve; all you need to do is identify the band index of the two bands of interest and implement such a minimization function, where the "kernel" is the energy of the band as function of k (the free parameter to optimize).

Offline hellboy

  • Heavy QuantumATK user
  • ***
  • Posts: 47
  • Reputation: 0
    • View Profile
Re: BandGap from plot
« Reply #4 on: November 29, 2010, 15:11 »
Thank you sir!