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<P>Thank you! I see now.<BR><BR></P></DIV><BR><BR><BR>-------------------------------------------------------------------
<DIV></DIV>Address: National Synchrotron Radiation Laboratory,
<DIV></DIV>HeFei, AnHui,China
<DIV></DIV>PHone: 086-0551-3602087
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<DIV></DIV>
<DIV></DIV>
<DIV></DIV>>From: Peter Blaha <PBLAHA@ZEUS.THEOCHEM.TUWIEN.AC.AT>
<DIV></DIV>>Reply-To: wien@zeus.theochem.tuwien.ac.at
<DIV></DIV>>To: wien@zeus.theochem.tuwien.ac.at
<DIV></DIV>>Subject: Re: [Wien] How to select surface states?
<DIV></DIV>>Date: Mon, 1 Sep 2003 15:02:28 +0200 (CEST)
<DIV></DIV>>
<DIV></DIV>> > I am caculating the surface states of?some wide band semiconductor. I am using the slab
<DIV></DIV>> > and supercell model. I have a question, how to select the surface bands from the tens of bands
<DIV></DIV>> > that have been caculated? ?>
<DIV></DIV>>Surface states have their main character at the surface atoms (mostly s or
<DIV></DIV>>p-z or d-z^2 character) and the charge on the other atoms is exponentially
<DIV></DIV>>decreasing with distance from the surface.
<DIV></DIV>>
<DIV></DIV>>Using bandstructure with "character plot" option you can nicely identify them.
<DIV></DIV>>
<DIV></DIV>> P.Blaha
<DIV></DIV>>--------------------------------------------------------------------------
<DIV></DIV>>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
<DIV></DIV>>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
<DIV></DIV>>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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