The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

Dear hana

did you optimize the structure?.. did you optimize the ZnO
without the doping and afterwards?.. what are the stress value
after optimization? are forces close to zero?

How do you conclude it is a nband problem?... we have done
a lot of calculations with ZnO and
we have also done some impurities and doping studies without any
trouble... as far I remember, Abinit pseudos are not
semi-core...


regards

-aldo.

> Dear abinit users,
>
> I have used TM pseudopotential available in abinit website for doped zinc
> oxide with Cu.
>
> Having generated the basis set for Zn, I have found that the 3d electrons
> are included in the valence band. But still I have difficulty in nband.
>
> First, I considered the nband as having Zn, 3d and 4s together with O, 2s,
> 2p and 3s equal to 22 for the bulk, then for the dopped system I added 12
> for Cu.
>
> Calculating the elastic properties, I received negative results!!! Reading
> the FAQ in abinit, I increased the nband for the bulk ZnO to 26, still the
> results are off !!!
>
> Does anyone have similar experience with this system? what's the best
> nabnd for Zinc Oxide undoped/doped with Cu?
>
> Regards,
> Hana Milani
>
> Ph.D student of condensed matter
>
>
>


---------------------------------------------------
Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938
email: aromero@qro.cinvestav.mx
       aldorome@gmail.com
www: qro.cinvestav.mx/~aromero