perovskite CH3NH3PbI3 study througk ATK-VNL

[sweta]

Hello all,

I want to build perovskite CH3NH3PbI3 structure and study its  band structure througk ATK-VNL. Is that possible??? If yes, then please explain or send me the useful link regarding the same.

Thanks
Sweta

[Daniele Stradi]

Hello,

of course it can be done. ATK-VNL comes with a practical crystal builder in which one can construct complex crystalline systems by entering the crystallographic coordinates:
http://docs.quantumwise.com/tutorials/crystal_builder/crystal_builder.html

Once the crystalline system is specified, it is also possible to study its band structure:
http://docs.quantumwise.com/tutorials/crystal_bandstructure/crystal_bandstructure.html

Regards,
Daniele.