Mismatch of CBM kpoints

AMSET
1

Dear Alex,
AMSET deformation potential calcilation result shows the kpoints for CBM as : Conduction band minimum:

  • band: 33 k-point: [ 0.45 -0.45 0.00 ]
  • deformation potential:
    [[ 1.12 0.93 0.64]
    [ 0.93 1.12 0.64]
    [ 0.64 0.64 1.89]]

On the other hand the electronic band structure calculation results:
Band Character: Indirect
Band Gap (eV): 1.4021
Eigenvalue of VBM (eV): 2.7890
Eigenvalue of CBM (eV): 4.1911
HOMO & LUMO Bands: 32 33
Location of VBM: 0.000000 0.000000 0.000000
Location of CBM: 0.000000 0.000000 0.482759

There is a mismatch in kpoints for CBM from the two results.
Can you please suggest what to do to get the correct result?

1 Like
2

I am looking forward to the reply.

3

Deformation potential calculations are performed on a regularized grid and band structure calculation uses line-mode k-points.

The k-point which is given during the deformation potential calculation can be any of the k-point in the family of all the symmetric k-points corresponding to CBM in band structure calculation.
You can check the Brillouin zone of your structure and map the co-ordinates to check if they fall into the same family or not.