Perhaps in your case the best thing to do is a COOP analysis. It could in principle show you which states are more bonding and which are not: check http://www.cohp.de (and the bibliography therein, of course) for more details.
Hope this helps, Marcos On Mon, May 30, 2011 at 9:43 PM, Hongyi Zhao <[email protected]> wrote: > Hi all, > > I'm currently reading a paper published on APL: APPLIED PHYSICS LETTERS 94, > 113114, 2009. You can find it the paper from this link:. > > > http://h1.ripway.com/zhaohs/Direct%20to%20indirect%20band%20gap%20transition%20in%20ultrathin%20ZnO%20nanowires%20under.pdf > > On the third page of that paper, the author said: > > ----------- > A detailed analysis > on the characteristics of atomic orbital contribution of the > highest occupied molecular orbital (HOMO) shows that > bonding at G-point is mainly contributed from the O pz and > Zn dz2 states, with equal components from all the six Zn and > O in the supercell. For point E and F in Fig. 4, the key > bonding characteristics are also the O pz and Zn dz2, but from > only two (L=0.48 nm) or four (L=0.47 nm) Zn and O atoms. > The analyses indicate that bonding of HOMO at > G-point is much stronger than that at E or F point. > --------------- > > I cann't figure out how to do such calculations within siesta, could you > please give me some hints? Thanks in advance for your patience and time. > > Regards. > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493 >
