Obtain the atomic orbital contribution to HOMO at special k point.

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zhaohs.dft · #1 Post by **zhaohs.dft** » Mon May 30, 2011 12:46 pm

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 ... 0under.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 VASP, could you please give me some hints? Thanks in advance for your patience and time.

Regards.
--
Hongyi Zhao <hongyi.zhao@gmail.com>
Institute of Semiconductors, Chinese Academy of Sciences
GnuPG DSA: 0xD108493

juhL · #2 Post by **juhL** » Mon May 30, 2011 1:54 pm

you want to write a PROCAR file, see the LORBIT tag in the manual

zhaohs.dft · #3 Post by **zhaohs.dft** » Mon May 30, 2011 6:52 pm

Thanks a lot. I'll try it.