Dear Paolo, I wondering what is meaning that you said "in the limits of the RBA" ? For example, if I want shift the Fermi level of diamond downward to valence band.(make it as p-type doped diamond)
x% doping , set nelec=8-(2*x%) . what is limit of x ? Is 10% , 1% setting OK ? Thanks in advance max --- Paolo Giannozzi <giannozz at nest.sns.it> ?? > ? ?? wrote: > > > I heard there is a method call "Rigid Band > > Approximation"(RBA). In order to shift Fermi level > to > > conduction band or valence band in semiconductor, > does > > it make sense just set "nelec" parameter only ? > > it does (in the limits of the RBA, of course) > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, > Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > ____________________________________________________________________________________________ 2G??????Yahoo??????2.0??????????? http://tw.mg0.mail.yahoo.com/dc/landing
