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 ...
Nike Dattani's user avatar
  • 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 ...
Anon's user avatar
  • 161
3 votes

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 ...
Anyon's user avatar
  • 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 ...
TribalChief's user avatar
  • 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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