Yes, that you can say.
Typically the exact stoichiometry might not be so important compared to
the distribution of your atoms.
The relevance depends in particular on the size of your supercell and
the types of order you introduced.
It can make a lot of difference if you have different local env
Dear Wien2k-users,
Suppose I would like to study AB0.6C0.4 compound using AB structure
andreplacing B atom with C atom.
I could make AB0.612C0.398 structure using "supercell" program and AB
structure.
Can we say results of AB0.6C0.4 will be the same as AB0.612C0.398 ?
With best,
Amir
_
2 matches
Mail list logo
