Hi All,
I am using Quantum Espresso 7.2 and Waiannier90 3.1.
When I try to calculate Spin hall conductivity with wannier90/postw90. I got error like
Error: Problem opening input file bulk_dn.spn.
As the spin and orbit is well separated already decoupled in the spin-polarized system does that mean SOC is not required or still we have to use SOC?
Kindly give your suggestions to solve this problem.
Thanks
Respected Sir,
I am not an expert in wannier90. I would like to share my experiences..
To the best of my knowledge, spin hall effect originates from the coupling of charge and spin currents due to spin-orbit interaction. So, the main ingredient is the existence of SOC effect.
It is also clear from the examples in wannier90.
The difficult part is:
SOC Band projection in MLWF wannierisation. It is unclear that which orbital would be projected within some finite energy window(inner/outer)? Since SOC-pdos had not split in orbital contribution-wise rather it split in coupling state. However, fat band calculation might be helpful for further insight of band decomposition around fermi.
In principle, if you want to calculate the SHC without explicitly including SOC in the Hamiltonian, you might miss out on critical aspects that give rise to the SHE. The spin-orbit interaction is a key ingredient in the physics of the SHE, as it couples the spin and orbital degrees of freedom, leading to the spin-dependent deflection of electrons.
That said, there might be approaches or approximations to estimate the SHC without directly including SOC, but these would generally be less accurate and might fail to capture important physical phenomena. Such approaches might involve using model Hamiltonians or effective theories that implicitly include some aspects of SOC effects.
While Wannier90 can be a part of the computational process, directly calculating the SHC of a spin-polarized system without SOC might not yield accurate or meaningful results, as SOC is a fundamental mechanism in the physics of the Spin Hall Effect.
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