I calculate some compounds which contain family 1 or 2 cations by using vasp (PAW-PBE).
I am confused about the projected dos of Ba in my calculation(in attach file). paw-pbe pseudopotential of Ba_sv only contains 5s5p6s orbitals, but how can a d orbital show up in the Ba's projected dos?
can anyone provide some scientific papers clearly describe the projected dos?
thanks
It's possible that the Wigner-Seitz radius (RWIGS) for Ba is too large in your calculation, resulting in the integration of electron density from d-orbitals associated with nearby atoms into the Ba PDOS. If you do not define RWIGS in INCAR, then it will use the default value from POTCAR which is probably much larger than the appropriate cation radius. It's also possible that the Ba valence orbitals are hybridizing with nearby d-orbitals. Please see the link below for more details on RWIGS and how to select an appropriate value.
http://cms.mpi.univie.ac.at/vasp/vasp/RWIGS.html
However, when I do the calculation of alpha-PbO(using PAW-PBE Pb and PWA-PBE O which both contain no d-orbital in POTCAR), I still get element-spd-dos figure of Pb that contains d-orbital(show in attachment file).
Did I do anything wrong ang how to fix it; orit it reasonable and what is the origin of d-orbital in Pb?
Thanks.
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