[Wien] Spin-polarized and spin-orbit

Lukasz Plucinski pluto at physics.ucdavis.edu
Thu Jun 12 11:34:12 CEST 2008


Most likely this was already covered, however, maybe someone can give me 
quick answer or a reference.

Experiment is MLD on Co/Cu(100). I would like to calculate 
spin-polarized (sp) band structure of fcc Co with spin-orbit (SO).

Is is possible ? Which parameters are most crucial ? How to include SO ? 
-- should I calculate sp first, and then add SO ?

Then I would like to know the symmetry of such bands -- as Prof. Blaha 
mentioned this is included in 'irrep' module, but does it work when both 
sp and SO are included ?

I believe that sp with SO is not an easy task. Are there any fundamental 
limitations in Wien2k ?

Lukasz


More information about the Wien mailing list