fixed spin in transport calculations?

[Cyrille]

Dear all

I have recently managed to perform fixed-spin calculations (angle of the spin set to a given value) for an Iron wire with SOC (OMX pseudo/basis)
For the moment it is only a "standard" DFT calculation with "BulkConfiguration"
I could set the spin orientation by using the following script (taken from FeMgO.py)
==================================================
B0 = 5*eV
theta=30*Degrees   
#----------------------------------------
# Intial spin
#----------------------------------------   
spin_list = [(Iron, 1, theta, 0*Degrees)]
initial_spin = InitialSpin(scaled_spins=spin_list)
spin_list = [(Iron, theta, 0*Degrees)]
fixed_spin = FixedSpin(spin_list, B0)

bulk_configuration.setMagneticField(fixed_spin)
=========================================================
The calculation works perfectly fine. In particular I am able to follow the evolution of the band-structure with the angle between spin and wire axis...

I now try to do the same type of calculation but in transport (DeviceConfiguration) in order to study the evolution of the transmission with the angle of the spin (AMR),
But my calculation crashed.

Is the option .setMagneticField(fixed_spin) available in DeviceConfiguration?

Thanks in advance

Cyrille

[Jess Wellendorff]

Hi Cyrille. I believe the FixedSpin class so far only works for BulkConfigurations, but I will need to check up on it to be sure...

[Quhe]

Has this problem been resolved?Is it possible to do a reliable transport calculation with SOC (NEGF+SOC) using ATK now?

Dear all

I have recently managed to perform fixed-spin calculations (angle of the spin set to a given value) for an Iron wire with SOC (OMX pseudo/basis)
For the moment it is only a "standard" DFT calculation with "BulkConfiguration"
I could set the spin orientation by using the following script (taken from FeMgO.py)
==================================================
B0 = 5*eV
theta=30*Degrees   
#----------------------------------------
# Intial spin
#----------------------------------------   
spin_list = [(Iron, 1, theta, 0*Degrees)]
initial_spin = InitialSpin(scaled_spins=spin_list)
spin_list = [(Iron, theta, 0*Degrees)]
fixed_spin = FixedSpin(spin_list, B0)

bulk_configuration.setMagneticField(fixed_spin)
=========================================================
The calculation works perfectly fine. In particular I am able to follow the evolution of the band-structure with the angle between spin and wire axis...

I now try to do the same type of calculation but in transport (DeviceConfiguration) in order to study the evolution of the transmission with the angle of the spin (AMR),
But my calculation crashed.

Is the option .setMagneticField(fixed_spin) available in DeviceConfiguration?

Thanks in advance

Cyrille

[Jess Wellendorff]

Yes, I believe FixedSpin now works for device configurations also.