Author Topic: it is possible to calculate the electron transport under spin-orbit coupling  (Read 77 times)

0 Members and 1 Guest are viewing this topic.

Offline njuxyh_1

  • New ATK user
  • *
  • Posts: 1
  • Country: cn
  • Reputation: 0
    • View Profile
Dear Support:
i want to calculate the electron transport for a material with strong spin-orbit coupling
and
i set the exchange-correlation below:
#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SOGGA.PBE



 -------------------------------------------------------------
# Initial State
# -------------------------------------------------------------
scaled_spins = [
    (0, 1.0, 0.0*Degrees, 0.0*Degrees),
    (1, 1.0, 0.0*Degrees, 0.0*Degrees),
    (2, 1.0, 0.0*Degrees, 0.0*Degrees),
    (3, 1.0, 0.0*Degrees, 0.0*Degrees),
    (4, 1.0, 0.0*Degrees, 0.0*Degrees),
    (5, 1.0, 0.0*Degrees, 0.0*Degrees),
    (6, 1.0, 0.0*Degrees, 0.0*Degrees),
    (7, 1.0, 0.0*Degrees, 0.0*Degrees),

iv_curve = IVCurve(
    configuration=device_configuration,
    biases=biases,
    energies=numpy.linspace(-2,2,101)*eV,
    kpoints=kpoint_grid,
    self_energy_calculator=RecursionSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    selfconsistent_configurations_filename_prefix="ivcurve_selfconsistent_configuration_",
    log_filename_prefix="ivcurve_"
    )


but the results seems no spin-polarized effect, see the attachment. so I am wondering it is possible to calculate the electron transport under spin-orbit coupling?


Offline Petr Khomyakov

  • QuantumATK Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 1286
  • Country: dk
  • Reputation: 24
    • View Profile
Could you attach the script file to your post?