Dear Prof. L. Marks
Thank you again. I will go through this.
Daya
On Friday, October 19, 2018 2:53 PM, Laurence Marks
wrote:
I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it
is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda
wrote:
Dear
I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides
it is not so easy!
On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda
wrote:
> Dear Prof. L. Marks
>
> Thank you very much for quick response.
>
> This is a (semiconductor) oxide. Can you please let me know the correct
>
Dear Prof. L. Marks
Thank you very much for quick response.
This is a (semiconductor) oxide. Can you please let me know the correct way I
have to follow to create this structure with vaccuum,? any code, etc.?
My target is calculating the "work function".
Thank you in advance
Daya
On Fri
Is this a metal, single element compound or an oxide (insulator)? If it is
a compound probably none of the methods is right. Otherwise all are equally
right or wrong. (30 bohr seems to be anomalously large.)
On Fri, Oct 19, 2018 at 3:22 PM shaymlal dayananda
wrote:
> Dear developers and users
>
Dear developers and users
I need to generate a supercell for a CYZ structure for workfunction calculation
with WIEN2k 18.2.However "supercell" program in Wien2k does not support this
group. Hence I found two other methods to create the supercell.
one method is VESTA. My structure has a=4.12 ,b=
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