As part of a larger problem, I need to simulate a Nb-doped SrTiO3 surface, where 1/16 Ti sites is Nb. To first order this is 1/16 extra electrons. There are two ways I can think of to do this: a) Charged cell calculation, with extra electrons + background charge. b) Virtual atom, where the Ti's have a Z of 22.0625.
Does anyone have any experience with something similar? I can think of reasons why both have issues, e.g. the extra potential in the vacuum in a). N.B., doing a super-duper surface cell with 1/16 Ti changed is too vast. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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