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 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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