Influence of alkali metal superoxides on structure,electronic,and optical properties of Be_(12)O_(12) nanocage:Density functional theory study

The effect of alkali metal superoxides M_3O(M = Li,Na,K) on the electronic and optical properties of a Be_(12)O_(12) nanocage was studied by density functional theory(DFT) and time-dependent density functional theory(TD-DFT).The energy gaps(Eg) of all configurations were calculated.Generally,the adsorption of alkali metal superoxides on the Be_(12)O_(12) nanocage causes a decrease of Eg.Electric dipole moment μ,polarizability α,and static first hyperpolarizability β were calculated and it was shown that the adsorption of alkali metal superoxides on Be_(12)O_(12) increases its polarizability.It was found that the absorption of M_3 O on Be_(12)O_(12) nanocluster improves its nonlinear optical properties.The highest first hyperpolarizability(β≈ 214000 a.u.) is obtained in the K_3O–Be_(12)O_(12)nanocluster.The TD-DFT calculations were performed to investigate the origin of the first hyperpolarizabilities and it was shown that a higher first hyperpolarizability belongs to the structure that has a lower transition energy.     

Hamiltonian circle actions on symplectic manifolds and the signature

Let M be a symplectic manifold with a Hamiltonian circle action with isolated fixed points. We prove that σ (M) = b₀(M) − b₂(M) + b₄(M) − b₆(M) + … where σ (M) is the signature of M and b_i(M) is the ith Betti number of M.     

Properties of strong-coupling magneto-bipolaron qubit in quantum dot under magnetic field

Based on the variational method of Pekar type, we study the energies and the wave-functions of the ground and the first-excited states of magneto-bipolaron, which is strongly coupled to the LO phonon in a parabolic potential quantum dot under an applied magnetic field, thus built up a quantum dot magneto-bipolaron qubit. The results show that the oscillation period of the probability density of the two electrons in the qubit decreases with increasing electron–phonon coupling strength α, resonant frequency of the magnetic field ω_c, confinement strength of the quantum dot ω_0, and dielectric constant ratio of the medium η; the probability density of the two electrons in the qubit oscillates periodically with increasing time t, angular coordinate φ_2, and dielectric constant ratio of the medium η; the probability of electron appearing near the center of the quantum dot is larger, and the probability of electron appearing away from the center of the quantum dot is much smaller.     

MC与$lt;i$gt;M$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;+1$lt;/sub$gt;$lt;i$gt;AC$lt;/i$gt;$lt;sub$gt;$lt;i$gt;n$lt;/i$gt;$lt;/sub$gt;稳定性与电子特征的第一性原理研究

研究MC与M_n+1AC_n(M=Sc, Ti, V, Cr, Mn; A=Al, Si, P, S; n=1, 2, 3)结构的稳定性与电子特征有利于探究三元层状结构M_n+1AC_n稳定性的内在原因和设计新型M_n+1AC_n结构. 第一性原理计算研究表明, M-3d与C-2p轨道间的电子转移对MC与M_n+1AC_n 的形成焓有较大影响. 供电子能力较强的前过渡金属可以形成稳定的MC结构. 计算结果显示, MC结构是缺电子体系, 其趋向于与具有一定供电子能力的MA结构结合形成M_n+1AC_n. 与M₂PC和M₂SC 相比, M₂AlC和M₂SiC可以更为容易地被分离成二维 M₂C结构. 关键词： MAX相结构 第一性原理 电子结构 过渡金属碳化物     

准周期层状铁磁超晶格的实空间重整化群方法

本文用实空间重整化群方法讨论了准周期层状铁磁超晶格的磁自旋波,用Reduce语言推导了decimation变换公式,从而求得了局域格林函数、局域态密度和约化磁矩。发现局域态密度的带宽和约化磁矩与最近邻相互作用J₁、J₂及格点自旋s_a、s_b密切相关。     

BaTi2Bi2O的电子结构与磁性

采用第一性原理方法,对BaTi₂Bi₂O的电子结构和磁性进行计算.非磁性态的计算结果显示:费米能级处的态密度主要来自d_z²,d_x²-y²和d_xy三个轨道,同时费米面也主要有三部分组成,并且将其沿着矢量q₁=(π/a,0,0)和q₂=(0,π/a,0)平移时,第三部分费米面(沿着X-R连线)与第一部分费米面(M-A连线)嵌套明显,计算得出磁化系数χ₀(q)在X点出现峰值,与峰值出现在M点的FeAs基超导体不同.上述磁化率峰值可以诱导产生自旋密度波,使得BaTi₂Bi₂O材料的磁性基态是bi-collinear antiferromagnetism(AF3)与blocked checkerboard antiferromagnetism(AF4)的二度简并态.随着空穴掺杂,χ₀(q)的峰值降低,而电子掺杂则导致峰值变大.当自旋涨落被完全压制时,超导出现,这可以解释为什么超导只出现在空穴掺杂型化合物而非电子掺杂型.     

外加电场和Al组分对纤锌矿AlGaN/GaN量子阱中的电子g因子的影响

研究了外加电场和垒层的Al组分对AlGaN/GaN量子阱中的横向和纵向g因子(g⊥和g//)及其各向异性(δg)的影响.纤锌矿体结构的贡献(S_//~(bulk)和g⊥)是构成g⊥=(g//-g_0)=g_//~(bulk)的主要部分,但g_//~(bulk)和g⊥的差值很小且几乎不随外加电场和Al组分改变.当外加电场的方向同极化电场的方向相同(相反)且增加时,g_//~(bulk)和g_⊥~(bulk)的强度同时增加(减小).当外加电场从-1.5×10~8 V·m~(-1)到1.5×10~8 V·m~(-1)变化时,异质结界面对g⊥的贡献(Γ_(Inter))大于0且强度缓慢增加,阱层对g⊥的贡献(Γ_W)小于0且强度也缓慢增加.然而Γ_(Inter)的强度比Γ_w大,且后者的强度随着外加电场的改变增加较快,所以δg0且强度随着外加电场的变化而减小.当垒层的Al组分增加时,如果不考虑应变效应(S_(1,2)=0),g_//~(bulk)和g⊥的强度同时减小,然而考虑应变效应后(S_(1,2)≠0),β_1g⊥和γ1(g_//~(bulk))的强度随着Al组分的增加而增加.随着垒层Al组分的增加,Γ_(Inter)和Γ_w的强度都增加,但Γ_(Inter)的强度较大且增加得较快,所以的的强度缓慢增加.g⊥的强度先随着Al组分的增加而减小,然后又随着Al组分的增加而增加,因为g⊥小于0且强度随着Al组分增加得很快.结果表明,AlGaN/GaN量子阱结构中的电子g因子及其各向异性可以被外加电场、垒层的Al组分、应变效应和量子限制效应共同调制.     

用不变本征算符法求晶面吸附原子的振动模

晶体表面的扩散和缺陷对晶体振动模式的影响是表面物理学研究的一个重要和基本的课题.晶格振动的频率对应于系统的能带.由于晶格中原子的振动不是孤立的,并且晶格具有周期性,所以在晶体中形成格波.格波代表晶体中所有原子都参与的频率相同的振动,又常称为一种振动模.本文讨论在表面吸附位势系数β_0与晶体内部原子的周期位势系数β不同的情况下,晶体表面吸附一个质量为m_0(与晶格原子质量m不同)的原子以后晶格的振动模.采用不变本征算符方法,严格地导出此振动模为ω=((2β(1-coshα))/(hm))~(1/2),其中α=ln[-(mβ_0+m_0(-2β+β_0)+(β_0)~(1/2)((-4mm_0β+(m+m_0)~2β_0))~(1/2)/2m_0β].此结果表明,ω不但取决于吸附位势与吸附原子的质量,也与晶格原子的质量与内位势有关.     

Electrical and dielectric characterization of Au/ZnO/n-Si device depending frequency and voltage

Au/Zn O/n-type Si device is obtained using atomic layer deposition(ALD) for Zn O layer, and some main electrical parameters are investigated, such as surface/interface state(Nss), barrier height(Φb), series resistance(Rs), donor concentration(Nd), and dielectric characterization depending on frequency or voltage. These parameters are acquired by use of impedance spectroscopy measurements at frequencies ranging from 10 k Hz to 1 MHz and the direct current(DC) bias voltages in a range from-2 V to +2 V at room temperature are used. The main electrical parameters and dielectric parameters,such as dielectric constant(ε"), dielectric loss(ε"), loss tangent(tan δ), the real and imaginary parts of electric modulus(M and M), and alternating current(AC) electrical conductivity(σ) are affected by changing voltage and frequency. The characterizations show that some main electrical parameters usually decrease with increasing frequency because charge carriers at surface states have not enough time to fallow an external AC signal at high frequencies, and all dielectric parameters strongly depend on the voltage and frequency especially in the depletion and accumulation regions. Consequently, it can be concluded that interfacial polarization and interface charges can easily follow AC signal at low frequencies.     

H3正三角形和H4正四面体结构的变分计算

采用改进排列通道量子力学(Modified Arrangement Channel Quantum Mechanics,简称MACQM)方法和变分法,计算了H₃体系正三角形和H₄体系的正四面体结构的能量曲线.当H₃体系原子核的间距R=1.74a₀,波函数变分参数α=1.03时,体系能量有最低值-1.58161 a.u.;当H₄体系原子核的间距R=1.60a₀,波函数变分参数α=1.07时,体系能量有最低值-2.28097 a.u.,这表明H₃体系的正三角形构型和H₄的正四面体结构是可以稳定存在的.     

定向凝固单晶冰的取向确定与选晶

基于六方冰晶偏振光学特性,定义了用于确定冰晶晶体取向的三个参数:光轴倾角α,消光角β和与冰晶基面(0001)面内晶体学择优方向1120与温度梯度的夹角γ,提出了定量判定冰晶晶体取向的理论基础,并在定向凝固平台上采用偏光显微镜成功实现了冰晶晶体取向的精确主动控制,获得了任意取向的单晶冰.本文成功解决了冰晶的定向凝固晶体取向确定和选择的难题,为冰晶生长过程中相关理论问题的研究提供了有效的途径.     

Mo-SiO2-C3H6催化反应体系的ESR动态表征

文章考察了Mo-SiO₂催化剂体系在丙烯歧化反应过程中的动态ESR波谱,发现在催化歧化反应过程中有两种Mo⁵⁺顺磁中心,一种为扰动八面体配位,g_||=1.89,g_⊥=1.94;另一种为扰动四棱锥配位,g_||=1.86,g_⊥=1.95。测得同位素^95,97Mo⁵⁺的各向异性超精细耦合常数A_||=90.3×10^-4cm^-1,A_⊥=44.8×10^-4cm^-1;观测到反应产生的积炭信号,g≈2.0O₂;氧阴离子自由基信号g₁=2.018,g₂=2.011,g₃=2.005。用LCAO-MO理论对上述Mo⁵⁺的ESR波谱进行计算,求得分子轨道系数,发现并总结出△g_||/△g_⊥与△g成直线关系,并建议用△g_||/△g_⊥=4(△E(B₂→E))/(△E(B₂→B₁)(β₁/ε)²之比值作为衡量C_4v扰动程度的尺度。     

三角翼大迎角非对称旋涡破裂数值模拟

采用由伪时间子迭代格式实现的二阶精度LU SGS方法进行时间推进,并以Jameson中心加人工粘性格式进行空间离散,应用层流假设和Baldwin Lomax(B-L)模式,求解雷诺平均的薄层Navier Stokes(N-S)方程组以模拟细长三角翼大迎角流动.为验证本方法,首先计算了具备实验数据的65°后掠角三角翼大迎角流场,获得令人满意的结果;然后模拟了80°后掠角的细长三角翼,研究其大迎角非对称旋涡破裂特性.     

氢化氧化铝的同位素效应研究

在B3LYP/6-311++G(d,p)水平上预测了Al2O3H3分子的较低能量构型.其基态构型具有C s对称性,电子态为1A′.通过研究Al2O3M3和M2(M=H,D,T)的能量E、定容热容C V和熵S,用电子振动近似讨论了Al2O3+3/2M2→Al2O3M3反应的氢同位素效应,得到了Al2O3氢化的热力学函数?H0,?S0,?G0,及平衡压力与温度的关系.研究表明,氧化物Al2O3吸附氢(氘,氚)反应的同位素排代效应顺序为氚排代氘,氘排代氢,与钛等金属的同位素排代顺序相反.但排代效应都非常弱,且随着温度的增加趋于消失.     

Investigation of inhomogeneous barrier height of Au/Bi4Ti3O12/n-Si structure through Gaussian distribution of barrier height

Au/Bi₄Ti₃O₁₂/n-Si structure is fabricated in order to investigate its current-voltage (I-V) characteristics in a temperature range of 300 K-400 K. Obtained I-V data are evaluated by thermionic emission (TE) theory. Zero-bias barrier height (Φ_B0) and ideality factor (n) calculated from I-V characteristics, are found to be temperature-dependent such that Φ_B0 increases with temperature increasing, whereas n decreases. Obtained temperature dependence of Φ_B0 and linearity in Φ_B0 versus n plot, together with lower barrier height and Richardson constant values obtained from Richardson plot, indicate that the barrier height of the structure is inhomogeneous in nature. Therefore, I-V characteristics are explained on the basis of Gaussian distribution of barrier height.     

相位角对容性耦合电非对称放电特性的影响

电非对称效应作为一种新兴技术,被广泛用于对离子能量和离子通量的独立调控.此外,在改善等离子体的径向均匀性方面,电非对称效应也发挥了重要作用.本文采用二维流体力学模型,并耦合麦克斯韦方程组,系统地研究了容性耦合氢等离子体中当放电由多谐波叠加驱动时,不同谐波阶数k下的电非对称效应,重点观察了相位角θ_n对自偏压以及等离子体径向均匀性的影响.模拟结果表明：在同一谐波阶数下,自偏压随相位角θ_n的变化趋势不尽相同,且当k增大（k>3）时,自偏压随最高频相位角θ_k的变化范围逐渐减小.此外,通过调节相位角θ_n,可以改变轴向功率密度和径向功率密度的相对关系,进而实现对等离子体径向均匀性的调节.研究结果对于利用电非对称效应优化等离子体工艺过程具有一定的指导意义.     

Electromagnetic coupling reduction in dual-band microstrip antenna array using ultra-compact single-negative electric metamaterials for MIMO application

In this paper, an ultra-compact single negative(SNG) electric waveguided metamaterial(WG-MTM) is first investigated and used to reduce the mutual coupling in E H planes of a dual-band microstrip antenna array. The proposed SNG electric WG-MTM unit cell is designed by etching two different symmetrical spiral lines on the ground, and has two stopbands operating at 1.86 GHz and 2.40 GHz. The circuit size is very compact, which is only λ_0/33.6 ×λ_0/15.1(where λ_0 is the wavelength at 1.86 GHz in free space). Taking advantage of the dual-stopband property of the proposed SNG electric WG-MTM, a dual-band microstrip antenna array operating at 1.86 GHz and 2.40 GHz with very low mutual coupling is designed by embedding a cross shaped array of the proposed SNG electric WG-MTM. The measured and simulated results of the designed dual-band antenna array are in good agreement with each other, indicating that the mutual coupling of the fabricated dual-band antenna array realizes 9.8/11.1 d B reductions in the H plane, 8.5/7.9 d B reductions in the E plane at1.86 GHz and 2.40 GHz, respectively. Besides, the distance of the antenna elements in the array is only 0.35 λ_0(where λ_0 is the wavelength at 1.86 GHz in free space). The proposed strategy is used for the first time to reduce the mutual coupling in E H planes of the dual-band microstrip antenna array by using ultra-compact SNG electric WG-MTM.     

光解苯半醌自由基的CIDEP谱

用高时间分辨ESR谱仪实验给出了光解对苯醌产生的苯半醌自由基的CIDEP发射谱.用三重态机理,同时考虑了自由基对机理的影响,从理论上分析了极化强度,计算出了增强因子V(Ⅰ)=-0.66,V(R)=0.2,一级反应速率k_1,A=0.05/μs,二级反应速率β=0.02/μs,横向和纵向弛豫时间T₁≈T₂=2.3μs.     

Shape coexistence in 76Se within the neutron–proton interacting boson model

We have investigated the low-lying energy spectrum and electromagnetic transition strengths in even–even ⁷⁶Se using the proton–neutron interacting boson model (IBM-2). The theoretical calculation for the energy levels and E2 and M1 transition strengths is in good agreement with the experimental data. Specifically, the excitation energy and E2 transition of ${0}_{2}^{+}$ state, which is intimately associated with shape coexistence, can be accurately reproduced. The analysis on low-lying states and the key structure indicators R₁, R₂, R₃ and R₄ and M1 transitions indicates that there is a coexistence between spherical shape and γ-soft shape in ⁷⁶Se.     

Development of series SQUID array with on-chip filter for TES detector

A cold preamplifier based on superconducting quantum interference devices(SQUIDs)is currently the preferred readout technology for the low-noise transition edge sensor(TES).In this work,we have designed and fabricated a series SQUID array(SSA)amplifier for the TES detector readout circuit.In this SSA amplifier,each SQUID cell is composed of a first-order gradiometer formed using two equally large square washers,and an on-chip low pass filter(LPF)as a radiofrequency(RF)choke has been developed to reduce the Josephson oscillation interference between individual SQUID cells.In addition,a highly symmetric layout has been designed carefully to provide a fully consistent embedded electromagnetic environment and achieve coherent flux operation.The measured results show smooth V-Φcharacteristics and a swing voltage that increases linearly with increasing SQUID cell number N.A white flux noise level as low as 0.28μφ;/Hz;is achieved at 0.1 K,corresponding to a low current noise level of 7 pA/Hz;.We analyze the measured noise contribution at mK-scale temperatures and find that the dominant noise derives from a combination of the SSA intrinsic noise and the equivalent current noise of the room temperature electronics.