[Wien] Surface states
An electron state which decays both in vacuum and in the crystal is a surface state. Please see the work of Prof Volker Heine, ex-head of theory of condensed matter group, Cavendish laboratory Cambridge, on the subject. All the best Date: Thu, 24 Sep 2009 21:28:22 -0500 From: garcia.ff@gmail.com To: wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Surface states Dear All, I wish to ask experienced users the following question: What is a surface state and how can they be best identified in a slab calculation? Thank you. _ Microsoft brings you a new way to search the web. Try Bing? now http://www.bing.com?form=MFEHPGpubl=WLHMTAGcrea=TEXT_MFEHPG_Core_tagline_try bing_1x1 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090926/9401bfc6/attachment.htm
[Wien] Surface states
Dear Francisco, How about checking partial DOS or fat bands for the surface atoms. You can draw your bulk calculation results on top of slab calculation results. If the thickness of bulk is enough, you can identify some bands which are similar to bulk one. And the variations from bulk can be thought as surface effects which proceed and dissipate from surface up to some layers into the center of slab. Usually for the very surface-wise atom, it looks quite different from bulk one because of the absence of neighbor. Kyoo. Department of Physics. Rutgers. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090925/fe731687/attachment.htm
[Wien] Surface states
Dear All, I wish to ask experienced users the following question: What is a surface state and how can they be best identified in a slab calculation? Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090924/cddbcbc7/attachment.htm
[Wien] Surface states splitting
I've never explicitly shown the spin-splitting. What you can easily see is that when one adds SO, that the degenerate bands split. I'm not sure, but I think with the present WIEN2k implementation you cannot easily get this kind of spin-projection, since there is always some kind of symmetrization. Eventually it works when you break inversion symmetry and do spin-polarized calculations (putting M in the correct direction!?), but I'm not sure about that. In any case, the bandstructure and the SO splitting is perfectly ok with normal calculations. In Your paper PHYSICAL REVIEW B, VOLUME 65, 033407 in Fig. 1 you present two surface state dispersion curves for opposite spin projections. I am trying to repeat this for the W(110) surface. May I ask you to list the key points of your calculation? How is it possible to recognize the spin projection for surface states? Sincerely yours, Oleg Artamonov. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Surface states splitting
- Original Message - From: Oleg Artamonov To: A Mailing list for WIEN2k users Sent: Thursday, October 09, 2008 6:06 PM Subject: [Wien] Surface states splitting Dear Peter Blaha, In Your paper PHYSICAL REVIEW B, VOLUME 65, 033407 in Fig. 1 you present two surface state dispersion curves for opposite spin projections. I am trying to repeat this for the W(110) surface. May I ask you to list the key points of your calculation? How is it possible to recognize the spin projection for surface states? Sincerely yours, Oleg Artamonov. -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081010/10e7133b/attachment-0001.html
