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

2022-06-21 Thread 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 calculation

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

2022-06-21 Thread 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