Problem in reproducing Si example: ADP scattering rate mismatch

AMSET
1

Hi Alex,

I am currently learning to use AMSET. I encountered an issue while reproducing the silicon (Si) example. The electron scattering rates of silicon presented in the paper Efficient calculation of carrier scattering rates from first principles are shown in Figure 1.

Figure 1
Figure 1919×519 69.9 KB

When I ran the Si example and only considered acoustic deformation potential (ADP) scattering, the scattering rates I obtained are displayed in Figure 2.

Figure 2
Figure 21184×879 48.5 KB

There is a factor of two difference between the electron scattering rates from Figure 1 and Figure 2.

Below is the content of my settings.yaml file:

# general settings
scattering_type: [IMP, ADP]
doping: [-1.99e14, -2.20e15, -1.72e16, -1.86e17, -1.46e18, -4.39e18]
temperatures: [300]
bandgap: 1.14

# electronic_structure settings
interpolation_factor: 50

# materials properties
deformation_potential: deformation.h5
elastic_constant:
  - [144,  53,  53,  0,  0,  0]
  - [ 53, 144,  53,  0,  0,  0]
  - [ 53,  53, 144,  0,  0,  0]
  - [  0,   0,   0, 75,  0,  0]
  - [  0,   0,   0,  0, 75,  0]
  - [  0,   0,   0,  0,  0, 75]
static_dielectric:
  - [11.7, 0, 0]
  - [0, 11.7, 0]
  - [0, 0, 11.7]
high_frequency_dielectric:
  - [11.7, 0, 0]
  - [0, 11.7, 0]
  - [0, 0, 11.7]

# performance settings
write_mesh: true

Looking forward to your reply.

2

Hi Xuetian,

Thanks for the question. I used HSE06 to calculate the band structure for Si in this case, since the reference paper was based on a band structure from GW.

I presume this is responsible for the difference in lifetimes versus your results.

Best,
Alex

1 Like
3

Hi Alex,

Thanks for your reply.

I performed the calculations directly using the vasprun.xml.gz file from the link below:

https://github.com/hackingmaterials/amset/tree/main/examples/Si

I did not run any VASP calculations myself.

Could you please advise if I need to first calculate the band structure of silicon with the HSE06 functional, and then use the generated vasprun.xml file for the subsequent AMSET calculations?

Best regards,

Xuetian Li