[Wien] A question for the direction of spin dipolar term in knight shift calculations

[Peter Blaha]

In this work it is a calculation without spin-orbit coupling and thus 
only the z component can be calculated. There is NO direction of the 
external field, except that it is implicitly assumed to be along z.. As 
far as I understand, this works for polycrystalline samples.


If you do calculations including spin-orbit, then you can define a 
direction of the external magnetic field. I'm not completely sure, but 
from what I can see in Pavel Novaks notes, you will get the projection 
onto this direction.

Please read P. Novaks notes about   lapwdm (Hyperfine fields) at: 
http://www.wien2k.at/reg_user/textbooks/

from Oct. and, updated, Dec. 2006.


Am 21.06.2022 um 09:31 schrieb 王郁欣:
> Dear wien2k users,  
> In Laskowski, R., Khoo, K., Haarmann, F., and Blaha, P. (2017),the 
> spin dipolar term of hyperfine field only has z component.According to 
> this,I have some questions about the calculations of spin dipolar term 
> in knight shift:
> 1.In that paper,what is the coordinates for Ga atoms?What is the 
> relationship between this z directon and the direction of external 
> magnetic field?
> 2.If I apply a external magnetic field which is not along the z 
> direction,how can I calculate the hyperfine field?
>   Looking forward to your reply.
> Best wishes,
> Yuxin.
>
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
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