Dear experts
I did a calculation for hexagonal AgAlO2 and found that if I do first PBE+U
and then apply mBJ+ U, it give smart band gap value which is very close to
experimental band gap.
But I do not know whether we can apply this U twice or not.
The DFT+U calculation underestimates and only mBJ s
Dear Bhamu
In the present case, you are dealing with Ag+ ions and thus a d10
electronic configuration for silver.
In such a case applying a Hubbard correction will mainly lead to correct
the position of the Ag(4d) states which are all occupied and below the
O(2p) band. It should not affect s
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