WIEN2k is an "ab initio" method. You cannot assign a certain number of
VALENCE electrons to a specific atom. Only core electrons are specific
to an atom and its occupation can be constraint.
The term "charge transfer insulator" describes a situation if the CBM
and VBM has states on different atoms, thus an excitation changes the
"valence" of the atoms. In contrast, a Mott insulator would have CBM and
VBM on the same atoms (eg. a d-d transition and an excitation does not
change the charge state.
A charge transfer insulator does not require that you move electrons
around yourself.
However, often such systems are not well described by standard GGA
calculations and you may need LDA+U, EECE or hybrid-DFT.
This is also not "ab initio", because you have to make the decision and
use for metallic fcc Co standard GGA, but for CuO GGA+U, but thats at
the moment the state of the art.
Am 18.11.2019 um 16:32 schrieb ??????:
Respected Prof. Blaha,
Thanks for your detailed explation. The method I followed in the
core-EELS calculation is consistent with what you said, setting core
hole, adding electrons to background charge, etc. However, if I simply
remove one oxygen 2p electron and simply add one electron in Cu 3d orbit
to simulate Cu-based HTSC oxides charge transfer insulators, is this
method feasible in Wien2k ?
Best wishes !
Yifan Ding (Ph.D candidate)
Institute of Physics, Chinese Academy of Sciences (CAS)
Address: No.8 Zhongguancun South 3rd Street, Haidian District, Beijing
100190 China
E-mail: yfding0...@foxmail.com
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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