Dear @alex ,
I am trying to match the deformation potential values for silicon with the values reported in the supplementary information for the AMSET paper, which are reported as 6.5,1.1,1.1 for valence bands and 8.1,0.5,0.5 for conduction bands. However, I am getting different values alongwith non-diagonal components as well. My output is as follows:
Spacegroup: Fd3̅m (227)
Found 3 strains:
- [ 0.005 0.000 0.000 0.000 0.000 0.000]
- [-0.005 0.000 0.000 0.000 0.000 0.000]
- [ 0.000 0.000 0.000 0.005 0.000 0.000]
After symmetrization found 12 strains:
- [ 0.005 0.000 0.000 0.000 0.000 0.000]
- [-0.005 0.000 0.000 0.000 0.000 0.000]
- [ 0.000 0.000 0.000 0.005 0.000 0.000]
- [ 0.000 0.005 0.000 0.000 0.000 0.000]
- [ 0.000 0.000 0.005 0.000 0.000 0.000]
- [ 0.000 -0.005 0.000 0.000 0.000 0.000]
- [ 0.000 0.000 -0.005 0.000 0.000 0.000]
- [ 0.000 0.000 0.000 0.000 -0.005 0.000]
- [ 0.000 0.000 0.000 -0.005 0.000 0.000]
- [ 0.000 0.000 0.000 0.000 0.005 0.000]
- [ 0.000 0.000 0.000 0.000 0.000 -0.005]
- [ 0.000 0.000 0.000 0.000 0.000 0.005]
Calculating deformation potentials
Valence band maximum:
-
band: 2 k-point: [ 0.00 0.00 0.00 ]
-
deformation potential:
[[ 3.48 2.14 2.14]
[ 2.14 3.48 2.14]
[ 2.14 2.14 3.48]] -
band: 3 k-point: [ 0.00 0.00 0.00 ]
-
deformation potential:
[[ 5.99 0.22 0.22]
[ 0.22 5.99 0.22]
[ 0.22 0.22 5.99]] -
band: 4 k-point: [ 0.00 0.00 0.00 ]
-
deformation potential:
[[ 3.51 2.18 2.18]
[ 2.18 3.51 2.18]
[ 2.18 2.18 3.51]]
Conduction band minimum:
- band: 5 k-point: [ -0.40 -0.40 0.00 ]
- deformation potential:
[[ 2.39 0.66 0.06]
[ 0.66 2.39 0.06]
[ 0.06 0.06 11.27]]
Could you please let me know why only three components of deformation potential are reported in the supplementary information of AMSET paper ? Also, what might be the reason for different values in my case.
Looking forward to hearing from you.