[Wien] U & J values for Cobalt

[Valerio Bellini]

Dr. Sharat Chandra wrote:

>Dear Users
>
>Can someone please point me to some reference which gives the U and J 
>values for Co? I want to do the LDA+U calculation for GaN with Co 
>substituting at the Ga site using a supercell.
>  
>


Dear Sharat,

Check this reference,

M. M. Steiner, R. C. Albers, and L. J. Sham, Phys. Rev. B
45, 13 272 (1992).

>Also, if I get the U and J values for Co in some other configuration, can 
>those values be used for my calculations?
>  
>


I don't have a clear answer to that..
there is experimental evidence that these parameters might change at the
surface of a material, but anyhow it is not clear which method is the 
best to calculate
them, i.e. constrained DFT? or as integrals mediated screened via the 
dielectric function?
or maybe other.., so that in practice you might tune them a little to 
your system.

Regards,
Valerio