I want to calculate the energy for a Ni vacancy at a Ni/NiO interface, comparing the energy for the vacancy in the Ni layer at the interface to the vacancy in the NiO layer at the interface. The interface structure is a bit of a pain, but under control.
However, the killer is that this requires adequate NiO, adequate Ni metal, proper band alignment at the interface and adequate image potential from the oxide in the metal (particularly the ions). Use of PBEsol with -eece and 0.125 seems reasonable -- the smaller value does not mess up the Ni magnetic moment. (PBE might also work.) However, I don't believe the result I am getting. This might be a problem where RPA is needed. I am open to inspired ideas. -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A
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