[Wien] HFF

[Saeid Jalali]

Dear Stefaan,
Thank you for your valuable comment. Yes, I have
calculated only Fermi contact hyperfine field taking
gradually spin-orbit interaction into account. I am
going now to apply LDA+U where lapwdm will be also
self consistently applied.
However, we could calculate HFF using wien97 code
where LDA+U and so lapwdm were not implemented, right?

Your,
Saeid.
 
> Hello Saeid,
> 
> For sure 1 T = 10 kG, and the values given under
> :HFF are in kG, no 
> doubt about that.
> 
> For Ce, not only the Fermi contact hyperfine field,
> but also the orbital 
> and dipolar hyperfine fields will be important. If
> you calculated only 
> the Fermi contact field, than I am not surprized
> that the values are far 
> away from experiment. In order to calculate the
> other contributions, you 
> must add spin-orbit and afterward run lapwdm with '3
> 3' and '3 5' (see 
> usersguide). Mind that the reported values for
> orbital and dipolar field 
> will be in Tesla, not in kG. It will possibly even
> be necessary to add 
> LDA+U on top of this.
> 
> Which Ce-compounds are you studying, and with which
> measurements do you 
> compare?
> 
> Best regards,
> Stefaan
> 
> >Hello Stefaan,
> >I have calculated total hyperfine field (HFF) in
> some
> >cerium based compounds, and all the calculated
> >parameters are in good agreement with experiment
> >except HFF's. The calculated HFF's will be also
> nicely
> >comparable with the experimenatl results if we take
> 1
> >T = 1 kgauss (which is wrong as we know 1 T = 10
> >kgauss), that is  our calculated HFF's are 10 times
> >smaller than the experimetal results.
> >Any comments from you will be so helpful to realize
> >that if the calculated HFF's by wien2k are in 10
> >kgauss or I am confusing something else.
> >Your,
> >Saeid.
> >
> >
> >		
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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
http://62.60.197.217/~sjalali/ho/jalali.html
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