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压强效应下Ba2YNbO6的弹性性质与电子结构的第一性原理计算
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作者 周倩 张蓉 +2 位作者 杨春燕 杜立飞 张利民 《人工晶体学报》 EI CAS CSCD 北大核心 2014年第11期2793-2798,共6页
采用基于密度泛函理论的平面波赝势方法,计算了不同压强下立方结构双钙钛矿氧化物Ba2YNb O6的弹性性质与电子结构。计算结果表明:平衡状态下Ba2YNb O6为延展性材料,且延展性随压强的增大而提高;弹性常数,弹性模量和泊松比均随压强的增... 采用基于密度泛函理论的平面波赝势方法,计算了不同压强下立方结构双钙钛矿氧化物Ba2YNb O6的弹性性质与电子结构。计算结果表明:平衡状态下Ba2YNb O6为延展性材料,且延展性随压强的增大而提高;弹性常数,弹性模量和泊松比均随压强的增大近线性增大;Ba2YNb O6为直接带隙半导体,平衡状态下带隙宽度为2.55 e V,且带隙值随压强的增大而减小;费米面附近的能带主要由O 2p,Nb 4d和Y 4d层的电子态密度确定,增大压强使态密度峰有偏离费米面的趋势,并且态密度展宽,峰发生劈裂。 展开更多
关键词 电子结构 弹性性质 ba2ynbo6 第一性原理
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Structures and luminescence properties of Yb^(3+) in the double perovskites Ba_2 YB'O_6 (B'=Ta^(5+),Nb^(5+) phosphors
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作者 周文龙 张庆礼 +3 位作者 高进云 刘文鹏 丁丽华 殷绍唐 《Chinese Physics B》 SCIE EI CAS CSCD 2011年第1期493-500,共8页
The Yb3+ doped Ba2YB'O6 (B'= Ta5+, Nb5+) were prepared by high temperature solid-state reaction method, their structures were determined by x-ray diffraction and refined by Rietveld method. The diffuse reflecti... The Yb3+ doped Ba2YB'O6 (B'= Ta5+, Nb5+) were prepared by high temperature solid-state reaction method, their structures were determined by x-ray diffraction and refined by Rietveld method. The diffuse reflection absorption, excitation and emission spectra of yb3+:Ba2YB'O6 (B'= Ta5+, Nb5+) were measured at room temperature. Under the excitation of ultraviolet light, these phosphors exhibit broad charge transfer band emissions of TaO6 or NbO6 centre with large Stokes shift. The Yb3+ doped into these hosts are situated at y3+ sites of cubic symmetry (Oh). The experimental energy levels of Yb3+ in Ba2YTaO6 and Ba2YNbO6 were determined by photoluminescence and diffuse reflection absorption spectra. Their wavefunctions and theoretical energy levels were obtained by diagonalising the Hamiltonian matrix. The experimental energy levels were fitted by Levenberg-Marquardt iteration algorithm to determine crystal field parameters. Then, the magnetic-pole transition line strengths of yb3+:Ba2YB'O6 (B'=Ta5+, Nb5+) from (2F5/2)Г8-to the low-energy states were calculated. 展开更多
关键词 luminescence properties Yb3+ Ba2YTaO6 ba2ynbo6
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