含色心BaMgF4晶体电子结构的研究

运用相对论性的密度泛函离散变分法(DV-X)研究BaMgF4晶体中F型色心的电子结构.计算中采用冻结原子核的H原子模拟F心,在DV-Xα源程序增加H原子2p态,使F心激发态的计算结果在物理上更加合理.计算结果表明,F心的基态和激发态均出现在禁带中;并用过渡态的方法计算得到F心的电子从基态到激发态的光学跃迁能量为5.12eV,对应242nm处的吸收带,计算结果与实验结果吻合得很好,因此,推测F心在BaMgF4晶体中引起236～274 nm的吸收.     

掺铁铌酸锂晶体的辐照缺陷

本文使用差值光吸收谱的测量及谱峰分离技术,测量了掺铁和未掺杂LiNbO₃晶体的辐照着色吸收谱及其随辐照剂量的变化规律,并进行比较研究.结果表明:经γ射线辐照处理的LiNbO₃;Fe晶体在可见和近红外区产生室温稳定的色心或电荷转移吸收带,它包含了γ射线辐照处理未掺杂LiNbO₃中的全部色心吸收带(A,B,C和D),并在B带(2.70eV)长波一侧产生一个新的小吸收带B’(2.45eV).本文认为,2.6 eV附近的宽吸收带系作为基质的LiNbO₃晶体本身的辐照缺陷,铁的掺入在LiNbO₃中形成Fe²⁺-V_Li偶极子,成为稳定的填隙氧离子陷阱,从而大大增加LiNbO₃中色心的增长速率和浓度.并伴生一新吸收带,它可能是由受Ⅰ-Ⅴ偶极子扰动的F⁺心所产生.此外,还讨论了与铁的掺入有关的其它晶体物理和晶体化学问题.     

含铅空位的PbWO4晶体光学性质及其偏振特性的研究

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     

Origin of the 420 nm Absorption Band and Effect of Doping Fluorine in PbWO4 Crystals

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.     

First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals

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.     

钼酸铅晶体中F型色心电子结构的理论计算

运用相对论性的密度泛函离散变分(DV-Xα)方法模拟计算PbMoO4晶体中可能存在的F型色心的电子结构.结果表明,F,F 心在PbMoO4晶体的禁带中引入了施主能级,其光学跃迁能分别是2.141,2.186 eV,即F,F 心能分别引起PMO晶体中581,567 nm的吸收,该吸收与PbMoO4晶体中580 nm的吸收峰对应.因此,可推断F型色心能引起PMO晶体中由光色效应引起的580 nm吸收.     

非核子自由度与发展核心基本理论的ABC计划

在分析核内运动，特别是其中非核子自由度的基础上提出了一个分三步发展原子核基本理论的ＡＢＣ计划. We emphasize that to develop a fundamental nuclear theory one has to consider various non nucleon degrees of freedom in nuclei and to make the theory relatvistic.A three step ABC Plan for this Purpose is proposed. The A pan is to reform the relatiivistic hadron field theory by taking the finite baryon size into account. We call finite size baryons atoms in contrast with points. The fundamental nuclear theory in this form is therefore a quantum atom dynamics(QAD). The B plan is to reform the...     

非核子自由度与发展核基本理论的ABC计划

在分析核内运动，特别是其中非核子自由度的基础上提出了一个分三步发展原子核基本理论的ＡＢＣ计划。     

双爆炸膜内壳层光电离X射线激光实验研究

报道了Pd-NaF,Pd-Cu,Ag-NaF和Ag-Cu耦合双爆炸膜内壳层光电离X射线激光的实验方法和一些实验结果。结果表明,在本实验条件下,激光加热NaF或Cu靶产生的1keV区的光子,可以增强Pd或Ag等离子体中类-Cu离子的3d¹⁰4p-3d⁹4s²软X射线发射的强度,但不足以形成X射线激光的输出。 关键词：     

类氖锗X光激光双程放大实验研究

本文在神光装置上,进行了类氖锗X光激光双程放大实验研究.实验中使用了硅/钼多层膜X光平面反射镜.用平场光栅谱仪测量了X光激光的时间积分和时间分辨信号.实验证实了X光激光的双程放大.时间积分结果表明,双程放大为单程放大信号的5倍多;时间分辨结果表明,对多层镜的作用时间作修正后,双程放大信号的增强倍数还要大.在本实验条件下,多层镜的寿命约为400—700ps.