k-averaged transmission coefficients versus energy

Mohammad

Hi,

I'm new to NanoDCAL+ and my question is whether the code can calculate the k-averaged transmission automatically: T(E) = 1/A intgral[T(E,k⊥)dk⊥].
I can extract the k-resolved transmission from the nano_trsm_out.json.

I'd appreciate any help.

Thanks,
Mohammad

Aldilene

Mohammad
Dear Mohammend,
Thank you for your question.

NanoDCAL+ performs the transmission calculation by integrating over the k-points along the transport direction. This calculation can be verified in the following tutorial

Just in case, after the transmission calculation finishes, you can extract the data using the Python script below:

import json

# Opening the JSON file with the data
with open('nano_trsm_out.json', 'r') as file:
    data = json.load(file)

# Extracting the 'energy' and 'transmission' fields
energy = data['dos']['energy']
transmission = data['dos']['transmission']

# Opening (or creating) a text file to write the data
with open('energy_transmission_data.txt', 'w') as out_file:
    # Writing a header for the columns
    out_file.write('Energy (Ha)\tTransmission\n')
    
    # Writing the energy and transmission data into the text file
    for e, t in zip(energy, transmission):
        out_file.write(f'{e}\t{t}\n')

All my best,
Aldi