[QE-users] hubbard u value of mos2

XI Wenlong wenlongxi2-c at my.cityu.edu.hk
Thu Dec 7 13:16:36 CET 2023


Dear QE users:

I was doing the vc-relax calculation of MoS2 with doping some transition metals, like Fe,Co, Ni, Ti, and V. We want to do the DFT + U calculation, could you please tell me the suggested U value of the Mo, Fe,Co, Ni, Ti, and V in the MoS2 system?
Thanks a lot for your help.

Regards,
Wenlong
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