[Pw_forum] affinity

[ali kazempour]

Hi
Some people take this formula to compute U for their material.
E(d_n+1)+E(d_n-1)-2E(d_n)==U
For isolated atom(Ti), the HOMO and LUMO is d orbital. On the other hand the affinity and ionization energy is like this:
A = E(n)-E(n+1)
I = E(n-1)-E(n)
So can I compute A and I and then U=A-I. Is is correct?
thanks a lot


Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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