Current at each bias

[Jahanzaib]

Dear Expert,
I hope you are doing well.

I am interested in calculating the current at each bias given in code below. This code work well, but I don't have an idea how to calculate current at each bias, any suggestion?

pos_bias_list = [0.10, 0.20, 0.30, 0.40, 0.50, 0.60, 0.70]*Volt

# Read DeviceConfiguration
zero_bias_file = '/home/hartree/jem/wolf6252/N-P/Device/Fe-H-D/Fe-H-D-3-3/Fe-H-D-3-3.hdf5'
device_configuration = nlread(zero_bias_file, DeviceConfiguration)[0]

for bias in pos_bias_list:
    if processIsMaster():
        print("Bias is now: ", bias)
    # Get the calculator
    calculator = device_configuration.calculator()

    # Set the bias voltage
    calculator=calculator(electrode_voltages=(bias/2, -bias/2))

    # Attach the calculator and use the old initial state
    device_configuration.setCalculator(
      calculator(),
      initial_state=device_configuration)
    device_configuration.update()
    nlsave('device_bias_%.2f.hdf5' % bias.inUnitsOf(Volt), device_configuration)
    nlprint(device_configuration)

[Anders Blom]

To get the current you also have to compute the transmission spectrum at each bias (can be done afterwards, using the saved configurations for each bias), and from each transmission spectrum you get the current.

[Jahanzaib]

If I understand you correctly then it's mean I have to apply different bias let's say -0.1, 0.2 etc and calculate the TS. ok?

I calculated the TS with -0.1 and also got current as shown in the figure? this is what you are explaining?