Dear All,
I am trying to simulate an AB2 molecule growth on a substrate of A.
A is metal but AB2 is semiconductor with f electrons.
I used to use DFT+U for AB2 and DFT for A substate.
To simulate AB2 growth on A, which method should i use?
Thanks
DFT conbination with DFT+U
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ccccc
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support_vasp
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Re: DFT conbination with DFT+U
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