[Pw_forum] Hubbard_U and Hubbard_alpha

[Jess Kondor]

Dear Matteo,

> J is not implemented in pwscf; U in pwscf (and it's the same on most of
> papers using DFT+U)
> corresponds to an effective U_eff = U - J. I have never seen a paper in
> literature where the effect of having J treated separately was important so
> I think this the one implemented is
> a good enough functional in most of cases.

I've seen at least one paper,
Claude Ederer * and Nicola A. Spaldin, "Influence of strain and oxygen
vacancies on the magnetoelectric properties of multiferroic bismuth
ferrite", Phys. Rev. B 71, 224103 (2005)

where authors said 'In contrast, the magnetization of BiFeO3, which is
due to a small canting of the mainly antiferromagnetically
coupled magnetic moments of the Fe cations, is strongly J dependent.'

-
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Jess Kondor

PICYT, PhD student

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