Energy Band-gap Calculation of d-Ta_2O_5 Using sX-LDA and B3LYP Methods  

作　　者：张光磊 GUO Xiaoyu LI Xuewen QIN Guoqiang FU Hua 

机构地区：[1]Hebei Provincial Key Laboratory of Traffic Engineering Materials, Shijiazhuang Tiedao University [2]School of Materials Science and Engineering, Shijiazhuang Tiedao University [3]Zhengzhou Research Institute for Abrasives & Grinding Co., Ltd.

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2015年第1期43-46,共4页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the National Natural Science Foundation of China(No.51102172);Hebei Natural Science Foundation(No.E2013210038);Colleges and Universities in Hebei Province Science and Technology Research Project(No.YQ2014033);Hebei Key Discipline Construction Project

摘　　要：The energy band-gap and related factors of tantalum pentoxide with hexagonal phase were investigated using hybrid functional B3LYP and sX-LDA methods. The results showed that both sX-LDA and B3LYP 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 band- gap 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 B3LYP and sX-LDA methods. The results showed that both sX-LDA and B3LYP 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 band- gap of δ-Ta2O5 is expected to originate from the O 2p→Ta 5d transition which may benefit from the d-s-p hybridization.

关 键 词：TA2O5 B3LYP hexagonal phase sX-LDA band-gap 

分 类 号：O614.513[理学—无机化学]