5
votes
Spin-Orbit coupling effects in topological insulator Bi2Se3
Welcome to MMSE! That's an interesting question! At first the "crossing" of energy levels seemed peculiar to me, but when I look at the energy levels for Se and for Bi separately, everything ...
- 33.6k
4
votes
Calculating Reorganisation energy using ORCA
You essentially have two options.
The first, simpler and more precise, is the so-called 4-point strategy. As the name says, you will need a total of 4 calculations.
Two geometry optimisations (one on ...
- 161
3
votes
Accepted
Spin-orbit coupling and lattice constant
It's hard to tell without any information about the material, but it could be a feature. It is known that transition metal compounds can have an involved interplay between spin-orbit coupling and the ...
- 4,711
2
votes
Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?
A colleague shared with me that the energy VASP outputs does seem to include E_p, since different LAMBDA gave her different ...
- 2,281
2
votes
How to carry out Spin-projected band structure calculation( as shown in figure)using VASP?
you may try sumo-bandplot, go through the documentation and see if this is gonna be any help for your case.
I am not sure if you might need to do band unfolding to get the correct projection. In that ...
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