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11:16 AM
1
Q: How to obtain spin projected band structure for system with Spin Orbit Coupling?

Ashique LalSpin-orbit coupling means the system has a non-colinear spin. Therefore, spin exists as a spinor, hence there is no meaning to 'up' and 'down' spin. Still, is there any way to get fat-band plot separating 'up' and 'down' spin for a system with SOC? An example where I found this was in : J. Phys. ...

 
 
6 hours later…
5:30 PM
0
Q: Where should I put the pseudohydrogen?

JackUsually when passivating the slab's bottom side with pseudohydrogen, I would optimize the structure of the bulk, cut the bulk and get the slab model, then I would add the pseudohydrogen at the midpoint of the bond between the bottom atom and the atom from the neighbor unit cell. Do I have to put...

 

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