You might be interested in the concentration x study of Al1-xTix using
ATAT@WIEN2k [1,2]. Unfortunately, the amadm.unileoben.ac.at website that
hosted the ATAT@WIEN2k package at the link on the unsupported page 
was shutdown after the group moved. Although, you can still view some
of the content using the Wayback Machine . I don't know if there are
any plans by Prof. Blaha to host it on the unsupported page or if the
ATAT@WIEN2k authors [5-7] plan to host it on another site.
On 8/12/2015 9:46 PM, Seongjae Cho wrote:
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
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
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
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.
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