Re: [Wien] U , J and effective U

rs Betreff: [Wien] U , J and effective U Dear WIEN2k community, I have a discussion with my Professor, John B Goodenough, and I would like to share with you. Is the U or the effective U (U-J) the same for up and down spin? We are working in ruthenates and in some cases the

Re: [Wien] U , J and effective U

I think U should stay the same because U is the interaction parameter. The correction to the total DFT energy due to the on-site repulsion is U\sum n_{m\sigma} n_{m'\sigma'}-double counting, if I remember it correctly. So even if we use the same U for both spin channels, the spin-up electron and sp

[Wien] U , J and effective U

Dear WIEN2k community, I have a discussion with my Professor, John B Goodenough, and I would like to share with you. Is the U or the effective U (U-J) the same for up and down spin? We are working in ruthenates and in some cases they are half metals, so the mobility of