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:
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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.
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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
