DFT conbination with DFT+U
Posted: Wed Jan 21, 2015 10:08 am
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
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