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.
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