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: lin...@stu.xmu.edu.cn <mailto:lin...@stu.xmu.edu.cn>
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