[QE-users] Replace vacuum with virtual environment of different permittivity

[Nicola Marzari]

Dear Rakesh,

the ENVIRON libraray can do that:
http://www.quantum-environ.org

Note that interesting and important effects could come from the 
interface states of the perovskites, though, and so a continuum model 
might not be enough - it also depends if you care about the interface 
with a liquid, or with a solid.

   nicola

On 26/12/2020 16:12, Rakesh Pradhan wrote:
> Dear All,
>
> I am currently studying perovskite interfaces. I want to replace the 
> vacuum of my simulation cell with materials of different permittivity 
> and calculate their density of states. I'm aware that this can be 
> achieved by creating interfaces of different materials with 
> perovskites, however, my perovskite system is very large and I want to 
> avoid additional atoms.
>
> Is there any code which can replace the vacuum with a 
> virtual material of different permittivity?
>
> -- 
> THANKS & REGARDS
> *
> *
> *Rakesh Rosan Pradhan*
> *PhD Scholar*
> *Applied Physics*
> *King Abdullah University of Science & Technology (KAUST)*
>
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