Energy Band-gap Calculation of d-Ta2O5 Using sX-LDA and B3LYP Methods
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2015年第1期
论文作者：张光磊 GUO Xiaoyu QIN Guoqiang FU Hua
文章页码：43 - 46
摘 要：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.
张光磊1，GUO Xiaoyu2，QIN Guoqiang2，FU Hua2
1. Hebei Provincial Key Laboratory of Traffic Engineering Materials, Shijiazhuang Tiedao University2. School of Materials Science and Engineering, Shijiazhuang Tiedao University
摘 要：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.
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