[Wien] spin and orbital moment of vanadium

[Zhijian WU]

Dear Wien2k users,

Recently, we calculated (spin-polarised calculations plus spin-orbit coupling and electron correlation U on vanadium) the spin and orbital moments of vanadium in a transition metal oxides. The valence state of vanadium can be assigned as +2, thus leaving the electronic configuration d^3 for vanadium. From our calculations, it is suprisingly found that the orbital moment paralells with spin moment, which violates the Hund's rule (which states that they should be antiparallel for less than half filled d orbitals). We doubt that something is wrong during our calculations, but can not figure out where or why.

Any hint or clue?

Thanks a lot for your inputs.

Regards,

Zhijian