[Wien] How to calculate the U value for d1 ion

Hongjun Xiang xhongjun at mail.ustc.edu.cn
Sat Nov 11 21:43:59 CET 2006

Dear Gerhard,
Thanks for your reply and the reference.
In LaTiO3, each Ti ion has one d electron.
It seems that in the PRB paper, a different method is used to
get the U value. And I don't know if their method can be used
with wien2k.

Best Regards,
Hongjun Xiang 

 H. J. Xiang
 Postdoctoral Research Assistant
 Department of Chemistry
 North Carolina State University
 Raleigh, NC 27695-8204
 Tel: 001-919-515-8919 

Gerhard Fecher wrote:
> Good question,
> with what other d-electron is one d-electron interacting ?
> You may check the following reference where some dd interaction parameters were calculated
> for the 3d transition metals:
> Author = {Bandyopadhyay, T. and Sarma, D. D.},
>    Journal = {Phys. Rev. B},
>    Volume = {39},
>    Pages = {3517},
>    Year = {1989}
> Ciao
> Gerhard
> -----Ursprüngliche Nachricht-----
> Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Hongjun Xiang
> Gesendet: Sa 11.11.2006 02:56
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] How to calculate the U value for d1 ion
> Dear wien2k users,
>    I want to estimate the U value for Ti3+ (in LaTiO3 or similar systems).
> >From the Europhys. Lett. paper by Madsen and Novak, it seems that I should 
> do two calculations with two different d electron configurations:
> A. (n+1)/2 spin up electrons, n/2 spin down electrons
> B. (n+1)/2 spin up electrons, n/2-1 spin down electrons.
> However, for Ti3+, n=1, then n/2-1<0 in case of B!
> Surely I can not set a negative value in case.incdn file.
> So what is wrong?
> Is my understanding of this method incorrect?
> How to solve this problem?
> Thank you.
> Best Regards,
> Hongjun Xiang 

More information about the Wien mailing list