The ABINIT Users Mailing List ( CLOSED )

["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

You can try prtdos 3, eventually with natsph and iatsph, and also the PAW options for dos projection. This should give you DOS for just the oxygens, so you can disentangle things. Please read all the variable descriptions carefully, though, and there may be some bugs left in the PAW version (or indeed in the normal one :)

Matthieu

On Thu, Aug 21, 2008 at 3:37 PM, Hongsheng Zhao <zhaohscas@yahoo.com.cn> wrote:

Dear all,

I now doing some study on BaHfO_3 with uspp scheme.  The states
Ba 5s2 5p6 6s2, Hf 5d2 6s2 and O 2s2 2p4 were treated as valence
states.

I also found that following paper has done some researches on BaHfO_3:

http://dx.doi.org/10.1016/j.physleta.2008.04.015

In th abstract of the above paper, the authors said:

-----------------
Band structures show that BaHfO3 is a direct band gap between the occupied O 2p and unoccupied Hf d states.
-----------------

I just want to know how to decide the O 2p and Hf 5d as the the occupied and the unoccupied states corresponding to the band gap?
In detail, in the above computation, the p states are comes from Ba and O simultaneously, so why can they only said the O 2p?

Sincerely yours,
--
Hongsheng Zhao <zhaohscas@yahoo.com.cn>
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
2008-8-21

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72, Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500