No, I don't think that for this system GGA+U or hybrids are appropriate.
Is your supercell large enough (~100 atoms) ?? Did you relax the atomic positions ?? Maybe the Cd sits in a different position ?? Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa:
Dear all, I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the usual GGA method gives me an ETA near 1 when experimentally it is known to be between 0.0 and 0.1. I would like then to ask what is the best method to get good EFG and ETA values in such a case: - use GGA+U for the 3d orbitals of Ga and 4d orbitals of Cd? - use onsite-exact-exchange / hybrid functionals for those orbits? - use hybrid functionals for all electrons? or do you think these different options won’t change the ETA? Best regards, Marcelo Barbosa _______________________________________________ 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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