amorphous materials problem

[sim]

Could we calculated the electronic structure and other poperties of the amorphous materials with ATK?
Thank you!

[Nordland]

I think it depends on how you define amorphous materials.
If you, by amorphous materials, means an infinite system where there is no long range periodicity at all, then the short answer is no.
If the system is finite, then the short answer is yes.
If you can accept having some kind of long range periodicity in the system, then it is just a matter of setting up the proper cell, and then the answer would be yes.

[sim]

If the system is finite, then the short answer is yes.
If you can accept having some kind of long range periodicity in the system, then it is just a matter of setting up the proper cell, and then the answer would be yes.

Thank you very much!
The system is finite about 100 atoms, without long periodicity. For example，whether we could calculate the electric conductivity of amorphous Hg1-xCdxTe, and how?

[Nordland]

The first part would be to create a structure for this system, and this means that you have to construct some kind of sample of the coordinates for this system.
Once this is completed, I would try to create a twoprobe from this using the Atomic Manipulator in VNL, and then I would perform a calculation on this system
to get the electric conductivity.

[zh]

The atomic model of amorphous material may be constructed using the ab initial molecular dynamic method with the melting and quench procedure. However, the molecular dynamic method is not implemented in current version of Quantumwise package.