[Wien] Is calculating Knight shifts in semiconductor using WIEN2k feasible?

[Peter Blaha]

Yes, in principle you can certainly try it.

Obviously, it might be quite dependent on the supercell size and on the 
type of semiconductor/impurity as well as on the type of potential 
(PBE-GGA vs. eg. original BJ vs. TB-mBJ).



Am 22.06.2019 um 19:58 schrieb 林敏:
> Dear Prof. Peter Blaha and Prof. Robert Laskowski,
> 
> I am Min Lin, a Phd student in Xiamen University. I have a question: 
> Is calculating Knight shifts in semiconductor using WIEN2k feasible?
> 
> I am looking for new topic. I had read your publications about 
> calculating Knight shift in metal that implemented in WIEN2k, but not 
> fully understand.  Now I consider the Knight shifts in semiconductor, 
>   when the semiconductor is doped, there is some hole state around the 
> valance band maximum，which is origin of Knight shifts.
> 
> Can I get reliable Knight shifts in the system using the 
> method implemented in metal?  Can the  band gap be a  problem?
> 
> Looking forward to your suggestions.
> 
> Best wishes,
> 
> Min Lin
> 
> Xiamen University, China.
> Email: linmin at stu.xmu.edu.cn <mailto:linmin at stu.xmu.edu.cn>
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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