Output the Electron Phonon Scattering Rate in Graphene Nanoribbons

[Ji_BUF]

Dear all,

I am interested in calculating the electron phonon scattering rate for each possible scattering event in a metallic 10-dimer wide zigzag graphene  nanoribbon. I have followed the tutorial in this link: https://docs.quantumatk.com/tutorials/mobility/mobility.html but did not get the information about the scattering rate/inverse relaxation time information from the VNL lab floor.

Does anyone know how to output the data for the scattering rate for each possible scattering event from the hdf5 file?

Thank you!

[Ulrik G. Vej-Hansen]

Sounds like you need the method .inverseRelaxationTime(), which can be invoked in a script - see the manual page for more details: https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html

Does it look like the properties you need?

[Ji_BUF]

Sounds like you need the method .inverseRelaxationTime(), which can be invoked in a script - see the manual page for more details: https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html

Does it look like the properties you need?

Dear Dr. Vej-Hansen,

Thank you for your information!

It looks like the .inverseRelaxationTime() is the scattering rate that I am interested in.  In the link you offered, the energy-dependent inverse relaxation time/scattering rate will be calculated.

I will try following the example in the link and see how the result goes.

Thank you!
Ji

[Ji_BUF]

Sounds like you need the method .inverseRelaxationTime(), which can be invoked in a script - see the manual page for more details: https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html

Does it look like the properties you need?

Dear Dr. Vej-Hansen,

I have calculated the electron-phonon coupling matrix terms and they can be shown in the Electron Phonon Coupling Analyzer. I would like to output the data that is stored in the hdf5 file and rearrange it into matrices to be used in Matlab.

I used HDFView to access the directory in the HDF5 file and think the e-ph coupling matrix should be under the directory of ElectronPhononCoupling/Coupling Matrix Block Basis.

Would you please help me on output the data of the e-ph coupling matrix terms?

Thank you for your time!
Ji

[Ji_BUF]

Sounds like you need the method .inverseRelaxationTime(), which can be invoked in a script - see the manual page for more details: https://docs.quantumatk.com/manual/Types/Mobility/Mobility.html

Does it look like the properties you need?

Dear Dr. Vej-Hansen,

I also have a problem when trying to run the mobility_isotropic_scattering_rate2.py code in the link you provided.

I got an error message says "The length of inverse_relaxation_time'  does not match the length of 'energies'". However, I check the code and found they have the same length which is 100.

I don't know what do I need to change for the parameters in the script and need your help on this problem.

Thank you for your time!

Best,
Ji

[Ulrik G. Vej-Hansen]

You can use the built-in methods to extract the matrix elements, see the manual page for details: https://docs.quantumatk.com/manual/Types/ElectronPhononCoupling/ElectronPhononCoupling.html
Note that we do not recommend, or support, accessing the hdf5 files 3rd-party software.

I will look into the other issue.

[Ulrik G. Vej-Hansen]

There is a typo in the line where the energies are defined, where there is a trailing comma, which should not be there. If you remove it, it works. I will make sure to fix the script.

Note that you should also change the file ending to hdf5, but QuantumATK will automatically do that in the current version.