[QE-users] Antisite and dopant calculations

[Mona Asadinamin]

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
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Email:mona.a at uga.ed<mailto:mona.a at uga.edu>u<mailto:mona.a at uga.edu>
Phone: +1-215-906-23-92

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