Dear Pablo

It really depends on the property you are considering:

1. In terms of chemical bond, the effect of SO on 3d and 4f elements will be negligeable.

2. In terms of spectroscopy it can be significant if you have access to d3/2 and d5/2 states, but also p1/2 and p3/2 ... and similar for f states

3. In terms of magnetic properties, it will be negligeable for the magnetic exchange couplings but not for the anisotropy and thus the easy magnetization direction.


Thus it really depends on the calculation you plan to do and the property you are looking for.

Best Regards

Xavier


Le 13/03/2018 à 02:44, delamora a écrit :
Dear WIEN2k community,
I know that spin-orbit coupling in 4d and 5d is important,
but how important is SOC for 3d and 4f elements?

Yours

Pablo de la Mora



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