Questions tagged [spin-orbit-coupling]

For questions related to the calculation of the interaction of spin electronic states or weak magnetic interaction between an electrons spin and orbital motion.

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Calculating the band structure of Bi2Se3 with spin-orbit coupling

I would like to simulate $\ce{Bi_2Se_3}$ using a DFT calculation on VASP. However, it seems I am not able to get a result; the electronic steps take $\sim \infty$ of time to complete. Here are the ...
7
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Bloch wave function extraction for the specific k-points and specific band from QE calculation

I would like to use QE to obtain u_K(r), which is the Bloch wave function of spin-up maximum valance band at K point. If I define the K point in the input file and do a scf calculation by QE including ...
6
votes
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HSE06+SOC method using VASP

I have a query on HSE06 + SOC method in VASP. This is a follow-up question to the comment given for a similar question at "https://mattermodeling.stackexchange.com/questions/4269/how-to-carry-out-...
6
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Can the anomalous Hall effect only be applied to magnetic materials?

As I understand the anomalous Hall effect, in materials with a strong spin-orbit coupling, the intrinsic deflection effect is dominant over the side jump and skew scattering effects. In the intrinsic ...
4
votes
0answers
51 views

How to compile VASP without the flags -DNGXhalf and -DNGZhalf?

I'm trying to do spin-orbit coupling calculations with VASP but when I started to run them, I got this error: ...
4
votes
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30 views

Is there a way I could calculate the pressure and use SOC at the same time?

I have been trying to find the appropriate k-point grid via convergence in quantum ESPRESSO (QE). The following is my input file. ...