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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