Dear all,
I am working on the optical and thermoelectric properties on Heusler compounds.
Based on QE-code, the above mentioned properties could be easily calculated for semi-conducting HA's.
However, when the investigated materials are half-metallic with majority spin-down channel, I would like to study optical and thermoelectric properties on the spin-up channel only.
Can anyone suggest me how to perform these properties only for spin-up channel i.e., how to perform scf and nscf calculation separately for spin-up and spin-down channels.
Regard,
R.Zosiamliana
I don’t believe you can separate the calculation for the spin up and down directly in Quantum Espresso. This is simply because you could not eliminate the interaction between these spin up and spin down state. I don’t believe Quantum Espresso is able to do that…
For thermoelectricity, if your workflow leverages Boltztrap to calculate the transport coefficients, you can eliminate the spin down channel from the nscf.out file (by editing it). Indeed, Quantum Espresso doubles the k-points to account for the spin of the electrons. Therefoee, if you eliminate that branch and then run Boltztrap, you should get the conductance and the thermoelectric coefficients of the spin up only. However, I am not sure this procedure has been tested and your results might be inconsistent.
I don‘t know if you can play the same trick for the optical properties, as this might depend on the code you plan to use.
Regards,
Roberto
Thank you Roberto D'Agosta . Your answers are very helpful and informative. This will help me in my future research works.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials Chemistry
- Polymer Chemistry