[Wien] Reason behind the delocalization/localization in d orbital

[Mian Fayyaz Ahmad]

Respected Wien2k Users.
I plotted DOS of d-orbital of Fe in the perovskite structure (BiFeO3)
within TB-mBJ and LDA+U. The TDOS of TB-mBJ gives  delocalization nature
for d-Fe, whereas localization nature within LDA+U which is described
experimental XPS graph nicely. Furthermore the estimated band gap value for
both cases are close to experiment one. What i am interested in is why we
get different nature (delocalization/localization) of d-orbital within both
mentioned methods. Please show me the way how to figure out the reason
behind the delocalization/localization in d orbital and what is main
difference logically between TB-mBJ and LDA+U in term of treatment of
semicore electrons in strong correlated system.
Thanks in advance.
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