Dear all,
i'm working on a Yttria doped Zirconia, YSZ. I have understood how to calculate
the U values for a single site, but how can i calculate the U values for both
the transition metal inside the same structure, e.g. Zr and Y in YSZ structure?
Do i have to build a supercell even in this case? Do you think that i need to
calculate also the oxygen U contribute?
Sorry for the trivial question, but I'm deeply interested in the method and
understand every feature.
Thanks in advance,
Tommaso Francese.
Universit? C? Foscari of Venice.
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