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The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3 LYP and s X-LDA methods. The results showed that both s X-LDA and B3 LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5, whereas the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical bandgap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.
The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3 LYP and s X-LDA methods. The results showed both both X-LDA and B3 LYP techniques reveal the indirect semiconductor nature of δ-Ta2O5 , the obtained value of energy band-gap is much higher than previous theoretical reports but closer to the experimental data. The optical band gap of δ-Ta2O5 is expected to originate from the O 2p → Ta 5d transition which may benefit from the dsp hybridization .