Dear Wien2k users, We are running Wien2k 08.2 version on IBM AIX v 5.3 system (Uni Leoben). We are interested in effects of an external electric field on splitting in the graphene. We have recovered 24 micro eV splitting due to intrinsic spin-orbit interaction in the K-point. Setting up a ramp potential of rather huge amplitudes (1000 Ry/20A) has no effect on the splitting at all. I have not found relevant discussion in mailing list. Therefore, I would like to share my problem with you.
The graphene sheet has been placed (i) in the quarter of the unit cell width (z=0.25) and complex calculations have run and; (ii) the sheet has been positioned in the origin (z=0) and real calculations have run with modified ramp potential in eramps.f within lapw0. The results we have obtained are almost the same - no change in the splitting. My question is: Is the present implementation of the external electric field suitable for monoatomic slab structures including spin-orbit coupling interaction? Many thanks, Martin Gmitra -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080903/4928e6fb/attachment.html