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The electronic structures for three types of PbW04 (PWO) crystals, the perfect PWO, the PWO containing lead vacancy (PWO-Vpb) and fluorine doped PWO crystal (F^-:PWO), are systematically studied within the framework of density functional theory. The computational results show that the Pb 6s state situates below the valence band so that Pb^2 ions are unable to trap holes forming Pb^3 or Pb^4 to compensate for VPb^2-. The hole-trappers in PWO-Vpb are O^2- ions. Two of the longer-bond O^2- ions share a hole forming O2^3-, and four of the longer-bond oxygen ions trap two holes forming an associated color centre [O2^3--Vpb-O2^3-], which may be the origin of the 42Onto absorption band. It is also concluded that the doping of F^- would reduce the band gap and F^- ions substituting for O^2- can effectively restrict the formation of [O2^3--Vpb-O2^3-] and weaken the 42Onm absorption band and hence enhance the scintillation property of PWO. 相似文献
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We theoretically studied a left-hand structure based on a two-dimensional(2D)photonic crystal(PC) with a negative refractive index.The propagation of electromagnetic waves in the proposed PC structure is investigated through dispersion characteristic analysis and numerical simulation of field pattern.The designed PC structure can exhibit all angle negative refraction,and the corresponding effective refractive indices along all directions are almost same and close to the ideal value of-1.A flat lens formed from such a PC has been designed and its imaging properties have been investigated systematically. 相似文献
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The possible defect models of Y^3+:PbWO4 crystals are discussed by defect chemistry and the most possible substituting positions of the impurity Y^3+ ions are studied by using the general utility lattice program (GULP). The calculated results indicate that in the lightly doped Y^3+ :PWO crystal, the main compensating mechanism is [2Ypb^+ + VPb^2-], and in the heavily doped Y^3+ :PWO crystal, it will bring interstitial oxygen ions to compensate the positive electricity caused by YPb^+, forming defect clusters of [2Ypb^+ +Oi^2-] in the crystal. The electronic structures of Y3+ :PWO with different defect models are calculated using the DV-Xα method. It can be concluded from the electronic structures that, for lightly doped cases, the energy gap of the crystal would be broadened and the 420nm absorption band will be restricted; for heavily doped cases, because of the existence of interstitial oxygen ions, it can bring a new absorption band and reduce the radiation hardness of the crystal. 相似文献
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对小学科学课程标准与五年制专科小学教育专业“科学·化学”教学大纲中对化学知识内容的要求,以及小学《科学》和高等专科学校《科学·化学》教材中涉及的化学知识内容进行了对比。同时就五年制专科层次小学教育专业化学课程存在的问题进行了讨论,并提出了选择合适的课程教学内容、加强化学实验和化学教材建设、建立理论课程和实验教学新体系模块等建议。 相似文献
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运用相对论的密度泛函离散变分法(DV-Xα)研究了CaWO4晶体中F型色心的电子结构. 计算结果表明,F和F+心在禁带中引入了新的施主能级;分析了晶体内可能存在的光学跃迁模式,并通过过渡态的方法计算了F,F+心跃迁到导带底的能量分别为1.92eV和2.42eV. 因此,从理论上推断了F和F+心在CaWO4晶体中可能引起650nm和515nm的吸收,由此说明CaWO4晶体中650nm和515nm吸收带起源于晶体中的F和F+心.
关键词:
4晶体')" href="#">CaWO4晶体
+心')" href="#">F和F+心
DV-Xα 相似文献
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利用完全势缀加平面波局域密度泛函近似,计算了含铅空位的PbWO4(PWO)晶 体的电 子结构,模拟计算了复数折射率、介电函数及吸收光谱的偏振特性. 比较含铅空位的PWO晶 体与完整的PWO晶体的吸收光谱及其偏振特性,得到与铅空位相关的吸收光谱及其偏振特性 ,计算结果与实验结果基本相符. 计算得到的含铅空位的PWO晶体的光学偏振特性反映了PWO 晶体的结构对称性. 计算结果表明PWO晶体中350,420,550和680 nm的吸收带的出现与PWO 晶体中铅空位的存在直接相关.
关键词:
4晶体')" href="#">PbWO4晶体
电子结构
光学性质
铅空位 相似文献
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运用以密度泛函理论为基础的相对论性离散变分方法(DV-Xα)模拟计算了完整的和含有F心、F+心以及F2心的碘化铯(CsI)晶体的电子结构,得到了含F心和F+心以及F2心的CsI晶体电子态密度分布以及它们可能产生的光学跃迁模式.计算结果表明,含F心和F2心的CsI晶体的禁带宽度明显变窄,F心和F2心的能级都出现在禁带中并且作为施主能级位于导带底部,利用过渡态理论计算得到其能级向Cs的5d轨道发生光学跃迁,能量跃迁值分别为1.69eV和1.15eV,该结果与实验结果完全一致,F+心没有能级出现在禁带中.计算结果从理论上成功地解释了碘化铯晶体经过辐照后电子型色心所产生的吸收带起源问题. 相似文献
9.
乙醇-硫酸铵双水相萃取镉-碘化钾-丁基罗丹明B离子缔合物 总被引:1,自引:0,他引:1
以紫外-可见分光光度法为检测手段,研究了乙醇-硫酸铵双水相体系萃取镉-碘化钾-丁基罗丹明B的离子缔合物的最佳条件.在0.5mol·L-1 H2SO4介质中,镉-碘化钾-丁基罗丹明B在乙醇-硫酸铵双水相体系中形成稳定的蓝紫色缔合物.Cd2+在0-3μg/10mL范围内呈线性关系,相关系数r=0.9984,表观摩尔吸光系数ε=1.28×106L·mol-1·cm-1.在最佳萃取条件下,离子缔合物的最大萃取率可达98%,Cd2+能与干扰离子Zn2+、Fe3+、Co2+、Cu2+、Ni2+分离完全.该法不仅灵敏度高、选择性好,而且环保、简便快速、分相清晰,无需进行反萃取,具有很强的实用性. 相似文献
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