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Hi, the
reason is outlines in the paper. They are using a plane wave code which normally
comes with pseudopotentials for most
of the electrons in the core region of an atom. This is why in DOS plots many
bands are just missing. In a good experimental section – like the one in
the present paper – it is noted which electrons are in the core and which
are in the valence region, e.g.
are calculated. Cheers, alex Betreff:
CCL: PDOS plot for LaFeO3 Dear
All, I
am plotting a projected density of states for LaFeO3 system but realized that
from literature (eg. Ritzmann et al., 2013 Chem. Mater. 25, 3011-3019)
the La atom contribution to the total density of states was neglected. |