QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh_1 on November 4, 2021, 14:22

Title: it is possible to calculate the electron transport under spin-orbit coupling
Post by: njuxyh_1 on November 4, 2021, 14:22

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?

Title: Re: it is possible to calculate the electron transport under spin-orbit coupling
Post by: Petr Khomyakov on November 8, 2021, 13:06

Could you attach the script file to your post?