Dear all; I am doing Hubbard calculations on lithium niobate; specifically, I am simulating the Nb antisite (that sits in a Li site) with charge state +5. How do we simulate this situation in QE? I have set tot_charge=5 and also set the initial occupations of the Nb d orbitals to zero; however after a scf iteration, the antisite Nb d orbitals will gain partial occupations, similar to other Nb atoms.
So, how can I empty the d orbitals? This procedure is what was mentioned in the paper: PHYSICAL REVIEW MATERIALS 1, 054406 (2017) But, I do not understand the underlying physics. When we put a Nb atom in Li site, it should lose 4 electrons and in real world these are shared with oxygens in the lattice. But if we empty the Nb d orbitals initially, is that physical? Best regards; Mona Asadi Namin Graduate student Center for simulational physics University of Georgia -------------------------------------- Email:[email protected]<mailto:[email protected]>u<mailto:[email protected]> Phone: +1-215-906-23-92
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