（Ba1—xKx）BiO3芯态能级随组份的变化

本用第一原理的ＬＤＦ－ＬＭＴＯ－ＡＳＡ方法，以超元胞Ｂａ４Ｂｉ４Ｏ１２，（Ｂａ３Ｋ）ＢｉＯ１２，（ＢａＫ）Ｂｉ２Ｏ６，（ＢａＫ３）Ｂｉ４Ｏ１２，Ｋ２Ｂｉ２Ｏ６五种“样本”计算由于Ｂｉ＾＋３和Ｂｉ＾＋５二种价态以及Ｋ掺杂引起各芯态能级化学位移的变化，“样本”的电子结构与实验相符，即Ｂａ４Ｂｉ４Ｏ１２是ｇ＝－２．０ｅＶ的半导体，（Ｂａ３Ｋ）Ｂｉ４Ｏ１２ｊ Ｅｇ＝１．６ｅＶ其价带顶有不量空穴的半导体，     

（Ba_（1－x）K_x）BiO_3芯态能级随组份的变化

本文用第一原理的ＬＤＦ－ＬＭＴＯ－ＡＳＡ方法，以超元胞Ｂａ４Ｂｉ４Ｏ（１２），（Ｂａ３Ｋ）Ｂｉ４Ｏ（１２），（ＢａＫ）Ｂｉ２Ｏ６，（ＢａＫ３）Ｂｉ４Ｏ（１２），Ｋ２Ｂｉ２Ｏ６五种“样本”计算由于Ｂｉ（＋３）和Ｂｉ（＋５）二种价态以及Ｋ掺杂引起各芯态能级化学位移的变化．“样本”的电子结构与实验相符，即Ｂａ４Ｂｉ４Ｏ（１２）是Ｅｇ＝２．０ｅＶ的半导体，（Ｂａ３Ｋ）Ｂｉ４Ｏ１２是Ｅｇ＝１．６ｅＶ其价带顶有少量空穴的半导体．其余“样本”是金属．芯态的ＬＤＦ本征值经原子模型△ＳＣＦ修正更接近实验值．用正态分布表达各芯态能级除化学位移外各种“环境因子”的影响，结合任意组份五种“样本”的伯努利分布，计算芯态电子能谱随ｘ的变化．结果表明，所有芯态的自旋一轨道分裂与实验完全相符，Ｂｉ（＋３）和Ｂｉ（＋５）二种价态引起各芯态化学位移的变化均小于０．２ｅＶ，Ｋ掺杂使各芯态结合能略有增加，其中Ｂｉ（４ｆ），Ｂａ（５ｄ）约１．３～１．５ｅＶ，其他芯态约０．４ｅＶ，以上计算结果与实验基本一致．     

B（E2） value of even-even ^108-112Pd isotopes by interacting boson model-1

This work studies the systematic reduced transition probabilities B（E2）↓, intrinsic quadrupole moments and deformation parameters of Pd isotopes with even neutrons from N =62 to 66. The downward reduced transition probabilities B（E2）↓from gamma transition 8^＋to 6^＋, 6^＋ to 4^＋, 4^＋ to 2^＋ and 2^＋ to 0＋states of even-even108 112Pd isotopes were calculated by the Interacting Boson Model（IBM-1） and compared with the available previous experimental results. The ratio of the excitation energies of the first 4＋and the first 2＋excited states, R4/2, is also studied for the classification of symmetry of these nuclei. Furthermore we have studied systematically the transition rate R = B（E2： L＋ →（L 2）＋）/B（E2 ： 2＋ →0＋） of some of the low-lying quadrupole collective states in comparison with the available experimental data. The associated quadrupole moments and deformation parameters have been calculated. The results of this calculation are in good agreement with the corresponding available experimental data. The108 112Pd isotopes show the O（6） symmetry.     

A～130过渡区核的高自旋态研究

评述了Ａ～１３０过渡区Ｉ、Ｘｅ、Ｃｓ和Ｂａ核的高自旋核结构研究．在这些核中观测到的极为丰富的核结构现象,如质子中子转排竞争、形状共存、带终结、带交叉延迟、Ｓｉｇｎａｔｕｒｅ反转和八极关联等与这些核的价质子、价中子都位于ｈ１１／２支壳及这些核易产生γ形变有关. The studies of high spins states of A ～130 transitional I,Xe,Cs and Ba nuclei are reviewed. The variety of nuclear structure, such as proton neutron alignment competition, shape coexistance, band termination, crossing delay, signature inversion, octupole correlation, etc. observed in these nuclei is closely related to that both the valence proton and neutron of these nuclei are located in the h 11/2 subsell and the nuclei are soft against the γ deformation.     

（Ba_1－_xK_x）BiO_3电子结构与超导电性

用第一原理的ＬＤＦＬＭＴＯＡＳＡ超元胞法，模拟由Ｘ射线吸收谱精细结构测定的ＢａＢｉＯ３中，Ｂｉ有两种价态Ｂｉ３＋和Ｂｉ５＋及与之相应的两种不同键长的Ｂｉ—Ｏ八面体，以及Ｋ掺杂对晶体结构的影响．计算了Ｂａ４Ｂｉ４Ｏ１２，（Ｂａ３Ｋ）Ｂｉ４Ｏ１２，（ＢａＫ）Ｂｉ２Ｏ６，（ＢａＫ３）Ｂｉ４Ｏ１２，Ｋ２Ｂｉ２Ｏ６（简记为（４０４），（３１４），（１１２），（１３４），（０２２））五种“样本”的电子结构．结果表明，（４０４）和（３１４）分别为Ｅｇ＝１６ｅＶ及Ｅｇ＝１５ｅＶ的半导体，其它“样本”为金属．总能的分析表明（１３４）是不稳定的，故溶解极限为ｘ＝０５．以“取样”方式按伯努利分布确定任意组分各“样本”的概率，进而计算了（Ｂａ１－ｘＫｘ）ＢｉＯ３电子结构随组分的变化．最后用逾渗模型说明了超导转变温度Ｔｃ在ｘ＝０．２５附近的突变     

Isotopic Analysis to Determine All the Molecular Constants of O2^＋ in the A-X System

The linear correlated constants AD （centrifugal correction of the spin-orbit coupling constant） and γ （the spinrotation constant） involved in the second negative （A^2 Ⅱu-X^2 Ⅱg） system of O2^＋ are determined by nonlinear least-squares fitting the spectra of 16 O2^＋ and 18 0＋ using the isotopic effect. In addition, the molecular constants of the other O2^＋ isotopologues are predicted.     

电子碰撞Li~+(ls)电离的三重微分截面

利用修正的ＢＢＫ理论,考虑入射道的库仑相互作用及出射道电子的交换对称性,在共面－等能分享－垂直角度碰撞几何中,计算了能量分别为８５．６、１０５．６、２２７．６和３７５．６ｅＶ的入射电子碰撞Ｌｉ＋（ｌｓ）电离的三重微分截面．讨论了干涉效应、关联效应及入射道库仑场对截面的影响.Based on revised BBK theory, triple differential cross sections (TDCS) have been calculated for ionization of Li + (ls) by electron impact. A coplaner, equal energy, fixed re1ative angle kinematics are chosen and the particular case where the scattered and ionized electrons emerge perpendicular to each other is emphasized. The incoming electron state is considered by a Coulomb wave from the long range...     

整体分离环RFQ加速器的研究

阐述了北京大学整体分离环高频四极场（ＩＳＲＲＦＱ）加速器研究所取得的研究成果．分别论述了２６ＭＨｚ３００ｋｅＶＩＳＲＲＦＱ加速器结构、束流动力学设计、高频控制系统、束流试验装置及束流试验；分析了其对Ｎ＋、Ｏ＋、Ｏ－束流试验的研究结果；简述了２６ＭＨｚ１ＭｅＶＲＦＱ加速器束流动力学、加速腔设计及目前的进展 The status of the ISR RFQ accelerators in Peking University is described. The structure of ISR RFQ accelerator, beam dynamics calculation results by PARMTEQ, RF systems, beam transport lines and the beam test evolutions of a 26 MHz 300 keV ISR RFQ accelerator are also presented, respectively. The beam test results for N +, O +, O - particles are analyzed in detail. At last, the development of 1 MeV 26 MHz ISR RFQ accelerator is introduced briefly.     

Structure and stability of neutral and cationic AlnO clusters

In this paper various structural possibilities for AlnO neutral and cationic isomers were investigated by using the B3LYP/6-311G（3df） method. Calculations of this paper predicted the existence of a number of previously unknown isomers. The stabilities of the AlnO （n = 2 - 7） clusters with even n are greater than those with odd n, however the stabilities Of cationic ions have the opposite odd-even alternation. The mass spectra observations of Al17O^＋ and Al19O^＋ ions support our theoretical predictions on their stabilities.     

Phase transition and thermal expansion property of Cr_(2-x)Zr_(0.5x)Mg_(0.5x)Mo_3O_(12) solid solution

Compounds with the formula Cr2-xZr0.5xMg0.5xMo3O12（x = 0.0, 0.3, 0.5, 0.9, 1.3, 1.5, 1.7, 1.9） are synthesized, and the effects of Zr4＋ and Mg2＋ co-incorporation on the phase transition, thermal expansion, and Raman mode are investigated. It is found that Cr2-xZr0.5xMg0.5xMo3O12 crystallize into monoclinic structures for x 〈 1.3 and orthorhombic structures for x _〉 1.5 at room temperature. The phase transition temperature from a monoclinic to an orthorhombic structure of Cr2Mo3O12 can be reduced by the partial substitution of （ZrMg）6＋ for Cr3＋. The overall linear thermal expansion coefficient decreases with the increase of the （ZrMg）6＋ content in an orthorhombic structure sample. The co-incorporation of Zr4＋ and Mg2＋ in the lattice results in the occurrence of new Raman modes and the hardening of the symmetric vibrational modes, which are attributed to the MoO4 tetrahedra sharing comers with ZrO6/MgO6 octahedra and to the strengthening of Mo-O bonds due to less electronegativities of Zr4＋ and Mg2＋ than Cr3＋, respectively.     

Contributions of qqqqq Components to Axial Charges of Proton and N（1440）

The axial charges of the proton and N（1440） are studied in the framework of an extended constituent quark model （CQM） including qqqqq components. The cancellation between the contributions of qqq components and qqqqq components gives a natural explanation to the experimental value of the proton axial charge, which can not be well reproduced in the traditional CQM even after the SU（6） × O（3） symmetry breaking is taken into account. The experimental value of axial charge pins down the proportion of the qqqqq component in the proton to about 20%, which is consistent with the ones given by the strong decay widths and helicity amplitudes. Besides, an axial charge for N（1440） about 1 is predicted with 30% qqqqq component, which is obtained by the strong and electromagnetic decays.     

Photoluminescence characteristics and energy transfer between Bi~（3＋） and Eu~（3＋） in Na_2O–CaO–GeO_2–SiO_2 glass

We report the photoluminescence（PL） of Eu^3＋-doped glass with Bi^3＋as a sensitizer. The specific glass system with the strong enhancement of the red emission of Eu3＋is obtained by adding a small number of Bi3＋ions instead of increasing the Eu^3＋ concentration. The emission band of Bi3＋overlaps with the excitation band of Eu^3＋ and the lifetime decay curves,resulting in a very efficient energy transfer from Bi^3＋ to Eu^3＋. The probability of energy transfer is strongly dependent on Bi^3＋ concentration. In addition, the intensity of 4f–4f transition is much stronger than that of a charge-transfer（CT） band in the excitation spectrum, which indicates that the Na2O–Ca O–Ge O2-Si O2 glass is a suitable red-emitting phosphor with high stability as a candidate for light-emitting diodes（LEDs）.     

First-principle studies of the geometries and electronic properties of Cum Sin (2≤m+n≤7)clusters

The equilibrium geometries and electronic properties of CumSin （2 ≤m ＋ n ≤ 7） clusters have been studied by using density functional theory at the B3LYP/6-311＋G （d） level. Our results indicate that the structure of CuSin （n 〈6） keeps the frame of the corresponding Sin cluster unchanged, while for CunSi clusters, the rectangular pyramid structure of Cu4Si is shown to be a building block in many structures of larger CunSi clusters. The growth patterns of CumSin clusters become more complicated as the number of Cu atoms increases. Both the binding energies and the fragmentation energies indicate that the Si-Si bond is stronger than the Cu-Si bond, and the latter is stronger than the Cu-Cu bond. Combining the fragmentation energies in the process CumSin →Cu＋Cum-l Sin and the second-order difference △2E（m） against the number of Cu atoms of CumSin, we conclude that CumSin clusters with even number of Cu atoms have higher stabilities than those with odd rn. According to frontier orbital analyses, there exists a mixed ionic and covalent bonding picture between Cu and Si atoms, and the Cud orbitals contribute little to the Cu-Si bonding. For a certain cluster size （m ＋ n = 3, 4, 5, 6, 7）, the energy gaps of the most stable CumSin clusters show odd-even oscillation with changing m, the clusters with odd m exhibit stronger chemical reactivity than those with even m.[第一段]     

First-principles local density approximation （LDA）＋U and generalized gradient approximation （GGA） ＋ U studies of plutonium oxides

The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）＋U and the generalized gradient approximation （GGA）＋U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.     

Ag/Pb(Zr0.53Ti0.47)O3/YBa2Cu3O7-x三端器件构造和性能的研究

应用脉冲激光沉积法和光刻技术我们成功地制作Ａｇ／Ｐｂ（Ｚｒ０．５３Ｔｉ０．４７）Ｏ３／ＹＢａ２Ｃｕ３Ｏ７－ｘ（ＰＺＴ／ＹＢＣＯ）三端器件．为了降低矫顽场,应用变形相界（ｘ≈０．５３）的５５０纳米厚的ＰＺＴ作为门电极,通过优化沉积条件和门电极面积小型化（６×１０－６ｃｍ２）,在６４Ｋ下三端器件门电极显示了极好的电性能,低的矫顽场（～３７ｋＶ／ｃｍ）、大的饱和极化强度（６０μＣ／ｃｍ２）、剩余极化强度（４１μＣ／ｃｍ２）以及击穿电压～３×１０５Ｖ／ｃｍ．对于我们的场效应器件,在±９Ｖ的情况下沟道电阻被调制～３％．     

Microstructure and Corrosion Performance of Oxide Coatings on Aluminium by Plasma Electrolytic Oxidation in Silicate and Phosphate Electrolytes

Ceramic coatings are fabricated on pure aluminium by plasma electrolytic oxidation （PEO） in three kinds of electrolyte systems [E1： 0.05M NaOH＋0.033M Na2SiO3, E2： 0.025M NaOH＋0.008M （NAPO3）6 and E3： 0.025M NaOH＋0.066M Na2SiO3＋0.008M （NAPO3）6]. The voltage-time responses show that the PEO process of E2 has the highest discharging voltage, which results in the biggest pores and heaviest cracks on the surfaces. X-ray diffraction results show that coatings produced in E1 and E3 are mainly composed of γ-Al2O3 and mullite, while coatings produced in E2 are mainly composed of a-Al2O3. After PEO treatment the corrosion resistance of aluminium is improved significantly and the coatings produced in E3 perform the best corrosion resistance.     

Evidence for a Possible E（5） Symmetry in ^130Xe

By analysing the energy spectrum and E2 transition branching ratios,we show that the E(5) symmetry predictions agree well with the experimental data of nucleus 130Xe,Compared the calculated results with those within the framework of the interacting boson model.It is found that the nucleus 130Xe is definitely a nucleus in the transitional region from U(5) to O(6) symmetry,130Xe is then another empirical evidence of the nucleus with E(5) symmetry.     

Additional Y3+ Doping Effect on Ferromagnetism of Ce0.97Co0.03O2-δ Compounds

Y^3＋ doping effect on magnetic properties of Ce0.97Co0.03O2-δ are examined. Vibrating sample magnetometer （VSM） measurements indicate that Ce0.97Co0.03O2-δ is ferromagnetic at room temperature. The saturated magnetization Ms is altered by additional Y^3＋ doping, i.e., with the increase of the amount of Y^3＋ doping concentration in Ce0.97-yYyCo0.03O2-δ（y = 0.01, 0.05 and 0.10）, Ms increases persistently, Raman spectra measurements indicate that additional oxygen vacancies are introduced with the amount of Y^3＋ doping content. The results can be well elucidated by the F-centre exchange coupling （FCE） mechanism proposed recently, thus they are important for understanding the ferromagnetism origination in transitional metal-doped insulating oxides.     

Luminescence and Energy Transfer of Eu^2＋, Mn^2＋ in SrZnP2O7

The SrZnP2OT：Eu^2＋, Mn^2＋ phosphor is synthesized by high temperature solid state reaction. The luminescence properties and the energy transfer between Eu^2＋ and Mn^2＋ are investigated. The emission bands of this phosphor peaked at 42Ohm and 67Ohm are originated from the 5d → 4f transition of Eu^2＋ and from the 4T1 （4G） --〉 6A1 （6S） transit/on of Mn^2＋, respectively. With the increasing Mn^2＋ concentration, the intensity of fixed concentra- tion Eu^2＋ decreases and the intensity of Mn^2＋ also increases. It is suggested that there is an energy transfer from Eu^2＋ to Mn^2＋ in SrZnP2O7 host. According to Dexter＇s energy transfer formula of multipolar interaction, the energy transfer between Eu^2＋ and Mn^2＋ is due to the electric dipole-quadrupole interaction of the resonance transfer.     

富电子膦硫混配钴簇合物Co6S8[P（OCH3）3]6的电化学研究

利用循环伏安法研究了膦硫混配原子簇化合物Ｃｏ６Ｓ８「Ｐ（ＯＣＨ３）３」６的电化学行为,结果表明Ｃｏ６Ｓ８「Ｐ（ＯＣＨ３）３」６在ＣＨ２Ｃｌ２训可观察到三个可逆氧化还原过程,其电子转移过程为;Ｃｏ６Ｓ８「ｐ（ｏｃｈ３）３」６－＝＾（－Ｅ,＋Ｅ）Ｃｏ６Ｓ８「Ｐ（ＣＯＨ３０３」６ｙ０＝（＾－ｅ,＋ｅ）Ｃｏ６Ｓ８「Ｐ（ＯＣＨ３）３」６＾＋＝＾（－ｅ,＋ｅ）Ｃｏ６Ｓ８「Ｐ（ＯＣＨ３）３」６＾２＋并探讨了其电