[Wien] Control of very small fraction of atoms in alloy

[Gavin Abo]

You might be interested in the concentration x study of Al1-xTix using 
ATAT at WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that 
hosted the ATAT at WIEN2k package at the link on the unsupported page [3] 
was shutdown after the group moved.  Although, you can still view some 
of the content using the Wayback Machine [4].  I don't know if there are 
any plans by Prof. Blaha to host it on the unsupported page or if the 
ATAT at WIEN2k authors [5-7] plan to host it on another site.

[1] http://dx.doi.org/10.1016/j.cpc.2010.01.003
[2] 
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2011/Ambrosch-Draxl_cluster-expansion.pdf
[3] http://www.wien2k.at/reg_user/unsupported/
[4] 
https://web.archive.org/web/20130202121434/http://amadm.unileoben.ac.at/codes_wien2k.html 

[5] http://www.mcl.at/en/forschung/atomistic-modeling/phase-stability.html
[6] http://sol.physik.hu-berlin.de/
[7] http://physik.uni-graz.at/~pep/

On 8/12/2015 9:46 PM, Seongjae Cho wrote:
>
> Dear users,
>
>
> As an electronic device researcher, I started to run Wien2k recently.
>
> What I'm interested in is to see what really happens to the electronic 
> structures (bandgap and extraction of carrier mobility from it, etc.)
>
> in an alloy when the fraction of one of the comprising atoms is very 
> slightly changed, by like 1 % or below step.
>
> Maybe we can think about Si1-xGex for x = 0.015, 0.02, 0.025, etc, as 
> an example.
>
>
> If I make an approach through the supper-lattice method, i.e., if I 
> first replace one of the A atoms by a B atom and send the unit cell to 
> many directions,
>
> it would give a very large portion itself and very large 
> portion spacing as well.
>
> Replacement of even only 1 or 2 atoms out of 8 atoms in the diamond 
> structure, for example, would make 12.5% and 25% atomic fraction and 
> fraction changes.
>
> So, a simple idea that struck me was it would be really good if there 
> might be a way to put extrinsic atoms one by one
>
> into that already made supper cell having 100 or so basis atoms.
>
>
> I'm wondering if this sounds good and if it is a feasible method that 
> has been accepted in running Wien2k.
>
> But, it's an idea yet even though it is a right way. So, it will be 
> greatly appreciated if you share some know-hows to make this happen.
>
>
> Thank you for your kind helps and communications in advance.
>
>
> - Sincerely, Seongjae.
>
>
> I'm a novice in this area but having a real fun with this. Thanks for 
> the supporing group and all the other users.
>