[Wien] ÑÏ: [Wien] Re: [Wien] ÑÏ: [Wien] electric field gradient EFG

[Hamid.Alaa]

Dear Stefaan
Thank you, the reading of the case.scf becomes easier. I appreciate if you answer my last question;
"Finally, I found relaxation occurs in SrTiO3 due to oxygen vacancies.
I want to calculate the EFG value of the Ti-O bond.
I found that The (Vaa Vbb Vcc EFG Eta)values for 
Nb are -2.18 -2.18 4.37 0.0 
O are -1.50 -1.50 3.0 3.03 0.0"

My question;
Is the EFG is additive quantity? For example 
i.e., EFG equals   7.40?

With my grateful thanks 
Alaa S Hamid



-----الرسالة الأصلية-----
من: wien-admin at zeus.theochem.tuwien.ac.at [mailto:wien-admin at zeus.theochem.tuwien.ac.at] بالنيابة عن Stefaan Cottenier
تاريخ الإرسال: Wednesday, January 12, 2005 6:58 AM
إلى: wien at zeus.theochem.tuwien.ac.at
الموضوع: [Wien] Re: [Wien] ÑÏ: [Wien] electric field gradient EFG


> One other question concerning the force and the relaxation;
> What is the method (theory) that correlate the EFG to the atomic
relaxation?

I'm not sure whether I understand what you mean. The EFG is determined by
the anisotropy of the charge distribution near the nucleus. This charge
distribution is affected by how the bonds with neighbouring atoms are made,
and therefore with the position of these neighbouring atoms. If you move
(relax) the neighbouring atoms, the EFG will change.

Does this answer your question ?

Stefaan

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien