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
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
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