[Wien] EFG + ETA calculation

[Peter Blaha]

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
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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