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? Thanks in advance, Tommaso Francese. Universit? C? Foscari of Venice.
- [Pw_forum] multiples site Hubbard U Tommaso Francese
- [Pw_forum] multiples site Hubbard U Matteo Cococcioni
