Hi,
Most likely the semiconductor and metal will require different
values of c. Furthermore, mBJ is maybe not the best choice for metals,
and for Fe, Co, Ni a value of c smaller than 1 is more appropriate for the
magnetic moment [Koller et al., PRB 83, 195134 (2011)].
It's not easy to say in advance which c is the most appropriate for
such heterostructures. Maybe tunning c until an experimental value
is reproduced.
For sure the vacuum should not be used to fix x.
F. Tran
On Tue, 2 Sep 2014, Martin Gmitra wrote:
Dear Wien2k users,
I would like to ask you to share your opinion about relevance of mBJ
potential used in study of semiconductor/metal heterostructures. The
question would be -- How should be fixed value of the "c" parameter?
In case of a supercell (.../SC/M/...) approach (no vacuum) should one
consider a bulk semiconductor value for the "c"?
What consider for the "c" in case of a slab ( .../SC/M/vacuum/...)?
Best regards,
Martin Gmitra
Uni Regensburg
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