[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

[tran at theochem.tuwien.ac.at]

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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