Na2SbF5晶体倍频系数的理论计算

本文使用阴离子基团理论计算了Na₂SbF₅晶体的倍频系数,得到d₁₂₃=4.48×10^-10esu,与实验值符合较好。计算结果表明,阴离子基团中孤对电子的存在有利于产生大的倍频效应。本文还分析了Na₂SbF₅晶体倍频系数小的原因:尽管(SbF₅)^2-基团存在孤对电子可以对晶体倍频系数有较大贡献,但孤对电子能级的相对位置对其倍频系数有不利影响,从而导致它的倍频系数d₁₂₃较小。 关键词：     

使用基团理论计算KB_5O_8·4H_2O晶体的倍频系数

本文使用基团理论计算KB_5O_8·4HO_2O(简称KB5)晶体的倍频系数,得到d_(31)=2.61×10~(-10)esu,d_(32)=007×10~(-10)esu,d_(33)=3.26×10~(-10)esu,与实验值符合较好。计算结果表明:氢键对KB5晶体的倍频系数有影响。本文还分析了KB5晶体倍频系数小的起因,除去[B_5O_6(OH)_4]~(-1)基团的微观倍频系数小外,还在于基团的空间排列方式不利,导至最大的微观倍频系数X_(123)相互抵消。最后,本文提出了在含四配位硼原子的硼氧化合物中寻找倍频新材料的结构判据。     

NH4IO3晶体的压电性能

用干涉法测量了NH₄IO₃晶体的全部压电系数。结果为: d₃₁=35.2, d₃₂=23.4, d₃₃=55.9, d₂₄=-2.4, d₁₅=-9.5×10^-8 CGSE/DYN。 关键词：     

低温相偏硼酸钡(β-BaB2O4)晶体倍频系数的计算

本文从“离子基团理论”出发,并考虑A位离子晶格电场对(B₃O₆)^3-环的影响,采用CNDO/S近似计算了(B₃O₆)^3-基团的分子轨道,进而求得低温相偏硼酸钡(β-BaB₂O₄)晶体的倍频系数。计算结果与实验值符合,由此进一步证实了这一论点:β-BaB₂O₄晶体的倍频系数主要来自(B关键词：     

使用CNDO/S型近似方法计算NaNO2晶体的倍频系数

本文使用CNDO/S型近似方法,计算(NO₂)^-1的单电子分子轨道,然后按基团理论的通用计算程序计算NaNO₂晶体的倍频系数,计算值和实验值符合得较好,计算结果明确指出:NaNO₂晶体倍频系数各向异性的原因来自基团的共轭π轨道,另外,本文的计算表明,有可能对非线性光学新材料探索提供计算机的预测。本文还就非线性光学效应的双能级模型作了讨论,并指出了它的局限性。 关键词：     

铁电晶体PbxBa1-xNb2O6和掺Li,Na的PbxBa1-xNb2O6的结构和电弹张量的测定

用提拉法从熔体中生长出Pb_0.37Ba_0.63Nb₂O₆和Pb_0.30Ba_0.533Na_0.306Li_0.028Nb₂O₆两种铁电单晶。用X射线衍射方法分析了两种单晶的结构,结果表明,室温时两种晶体都属于四方晶系点群4mm。测定晶格参数得PBN晶体的a=12.493?和c=3.98?;掺Li,Na的PBN晶体的a=12.493?和c=3.970?。测定了两种晶体全部各52个电弹张量的分量,结果表明PBN晶体具有优良的压电性,其中压电系数d₁₅=108×10^-12C/N。这种晶体很有希望用作与厚度切变模式有关的压电换能器材料。掺Li,Na的PBN晶体的介电常数显著降低,而铁电居里点有明显的提高。 关键词：     

TeO2-Nb2O5-BaCl2玻璃的结构及光学性能研究

用传统熔融法制备了一种新型的氧氯碲酸盐玻璃:（90-x）TeO₂-10Nb₂O₅-xBaCl₂（x=10,20,30）,用密度比重天平、显微拉曼光谱仪、红外-可见-紫外分光光度计和棱镜耦合仪研究了组分变化对玻璃密度、结构、光学性质、折射率和色散的影响.研究结果表明:随玻璃中BaCl₂含量增加,玻璃密度出现了先增大后减小的现象;玻璃结构中双三角锥体[TeO₄]量减少,三角棱锥体[TeO₃]量增加;玻璃的折射率逐渐减小.新型的氧氯碲酸盐玻璃具有较高的线性折射率n_max=2.02259,非线性折射率N₂=6.8×10^-12esu与三阶非线性极化率χ^（3）=3.7×10^-13esu.制备的新型碲酸盐玻璃在可见和中红外光谱区具有高透过,在近紫外光谱区具有明显的吸收截止波长,且随BaCl₂含量增加吸收截止波长发生了明显的蓝移现象.利用经典的Tauc方程计算了玻璃样品的直接跃迁光学带隙和间接跃迁光学带隙,玻璃的光学带隙随BaCl₂含量增加而增大.     

Li2Mo2O6多晶材料的结构与电性能的研究

本文用固相反应烧结制备出Li₂Mo₂O₆多晶材料。经X射线分析、红外光谱和电子顺磁共振谱(EPR)的研究,确定了它的结构是Li₂Mo₂O₄和MoO₂两个晶相组成的烧结体。钼离子以四价状态存在于MoO₂晶相结构中。采用交流阻抗谱分析了晶界与温度变化的相关性。测得了样品的ln(σ_总T)-1/T 曲线是由两段直线和一段曲线所组成;总电导率化能σ_27℃=1.36×10^-3(Ω·cm)^-1,σ_115℃=1.49×10^-3(Ω·cm)^-1,σ_300℃=9.71×10^-3(Ω·cm)^-1,σ_370℃=2.42×10^-3(Ω·cm)^-1;电导活化能E₁=0.043eV,E₂=0.235eV,E_平均=0.76eV。采用维格纳极化电池法测得电子电导率σ_e,σ_e27℃=2.240×10^-5(Ω·cm)^-1,σ_e300℃=4.476×10^-3(Ω·cm)^-1。实验证明,室温下材料为固体电解质,300℃附近为良好的离子与电子混合导体。 关键词：     

K0.5Na0.5NbO3-LiSbO3-BiFeO3/CuFe2O4复合陶瓷的制备与磁电性能研究

采用传统的固相法制备了(1-x)(K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃)-xCuFe₂O₄ (x=0.1, 0.2, 0.3, 0.4) 磁电复合陶瓷, 并借助X射线衍射仪、扫描电镜和磁电耦合系数测试仪等对复合陶瓷的微结构和性能进行了分析. 结果表明, 复合陶瓷的K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃和CuFe₂O₄物相之间发生了一定的离子相互扩散作用, 且两相的颗粒大小匹配性较好. 随着CuFe₂O₄含量增加, 复合陶瓷的压电系数从130 pC/N减小到30 pC/N, 饱和磁致伸缩系数从4.5×10^-6增加到12.4×10^-6左右, 磁电耦合系数表现出先增加后减小, 在x=0.3时获得最大的磁电耦合系数9.4 mV·cm^-1·Oe^-1. 关键词： 0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃')" href="#">K_0.5Na_0.5NbO₃-LiSbO₃-BiFeO₃ 2O₄')" href="#">CuFe₂O₄ 磁电耦合     

Li4SiO4-Li3VO4赝二元系和Li4GeO4-Li4SiO4-Li3VO4赝三元系中新的锂离子导体

本文在室温到300℃的温度范围内研究了Li₄SiO₄-Li₃VO₄和Li₄GeO₄-Li₄SiO₄-Li₃VO₄体系中的离子导电性,发现γ_II相固溶体Li_3+xV_1-xSi_xO₄是好的锂离子导体。所研究的成分中Li_3.3V_0.7Si_0.3O₄的离子电导率最高,室温下为1×10^-5Ω^-1·cm^-1,在42—192℃的电导激活能为0.36eV,电子电导率可以忽略,因而这是迄今所发现的最好的锂离子导体之一。粗略确定了Li₄GeO₄-Li₄SiO₄-Li₃VO₄三元系中电导率高的范围,发现在Li_3.5V_0.5Ge_0.5O₄中Si部分取代Ge可以使电导率进一步提高,Li_3.5V_0.5Ge_0.4Si_0.1O₄的室温电导率可达1.3×10^-5Ω^-1·cm^-1,电导激活能为0.40eV。 关键词：     

Cooperative phenomena of random electric dipoles in an amorphous matrix

A ferroelectric phase transition has been observed for the first time in a series of glasses containing WO₆-octahedra. The techniques of thermally stimulated depolarization currents were used to observe the transition from independent dipole behavior to cooperative behavior in this amorphous system as a function of concentration. These measurements yielded the activation energy ΔE=1.2eV, the pre-exponential τ₀=2 × 10^-22sec, and the dipole moment p?=1.3 × 10^?15 esu cm for WO₃ in Li₂B₄O₇. A dipole moment bearing species due to Li₂B₄O₇ was observed with ΔE=0.44eV and pre-exponential τ₀=5 × 10^?8 sec. The depolarization peaks of WO₃ occur in the temperature range 265–275 K depending upon WO₃ concentration and are pressure dependent with an initial slope of 2 × 10^?5K dyne^?1 cm². A model was developed for a possible phase transition associated with a random “pseudo-spin” system in an amorphous matrix.     

Optical and structural characterization of iron oxide and cobalt oxide thin films at 800 nm

We report on optical and structural properties of α-Fe₂O₃ and Co₃O₄ thin films, grown by direct oxidation of pure metal films deposited on soda-lime glass. Structural characteristics and morphology of the films were investigated by X-ray diffraction, atomic force microscopy, and scanning electron microscopy. Linear optical absorption, and linear refraction as well as nonlinear optical properties were investigated. The third-order optical susceptibilities were measured applying the Thermally managed Z-scan technique using a Ti: sapphire laser (150 fs; 800 nm). The results obtained for the Co₃O₄ film were \( \text{Re} \chi^{\left( 3 \right)} \) = ?(5.7 ± 2.4) ×10^?9 esu and \( \text{Im} \chi^{(3)} \) = ?(1.8 ± 0.2) ×10^?8 esu while for the α-Fe₂O₃ film we determined \( \text{Re} \chi^{(3)} \) = +(6.6 ± 2.4) ×10^?10 esu and \( \text{Im} \chi^{(3)} \) = +(2.2 ± 0.4) ×10^?10 esu.     

The B 2Σ+–X 2Σ+ Transition of 12C17O+: The 2‐υ″ Progression

Abstract

Three new bands of the B ²Σ⁺–X ²Σ⁺ system of ¹²C¹⁷O⁺ have been investigated using conventional spectroscopic techniques. The spectra were observed in a graphite hollow‐cathode lamp by discharging molecular oxygen (enriched in about 45% of the ¹⁷O₂ isotope) under 1.0 Torr pressure. The rotational analysis of the 2–4, 2–5, and 2–6 bands was performed with the effective Hamiltonian of Brown (Brown et al., J. Mol. Spectrosc. 1979; 74: 294–318). Molecular constants were derived from a merge calculation, including both the current wavenumbers and the spectroscopic data published by the authors previously. The principal equilibrium constants for the ground state of ¹²C¹⁷O⁺ are ω_e=2185.9658(84), ω_e x _e = 14.7674(11), B _e=1.927001(38), α_e=1.8236(22)×10^?2, γ_e=?0.331(28)×10^?4, D _e=6.041(12)×10^?6, β_e=0.100(31)×10^?7 cm^?1, and the equilibrium constants for the excited state are σ_e=45876.499(15), ω_e=1712.201(12), ω_e x _e=27.3528(39), B _e=1.754109(35), α_e=2.8706(57)×10^?2, γ_e = ?1.15(19)×10^?4, D _e=7.491(20)×10^?6, β_e=2.13(12)×10^?7, γ_e = 2.0953(97)×10^?2, and α_γe=?9.46(59)×10^?4 cm^?1, respectively. Rydberg–Klein–Rees potential energy curves were constructed for the B ²Σ⁺ and X ²Σ⁺ states of this molecule, and Franck–Condon factors were calculated for the vibrational bands of the B–X system.     

Femtosecond optical nonlinearity of Au nanoparticles under their excitation in nonresonant relative to surface plasmon conditions

Nonlinear optical response of Au island films to femtosecond laser pulses is studied in the vicinity but not exactly at the surface plasmon absorption peak (λ _spr = 560 nm). The third-order nonlinear optical susceptibility is shown to be Reχ ⁽³⁾ = +1.7 × 10^?7 esu and Reχ ⁽³⁾ = +1 × 10^?7 esu at the wavelengths 800 and 460 nm, respectively. Kinetics of the optical nonlinear response has been studied for wavelengths 400 and 800 nm. It is believed that the origin of nonlinearity at the wavelengths is related to the free-electron heating in the conduction band and their further thermalization via electron–electron scattering, but at 400 nm the contribution to the nonlinear susceptibility because of interband d → s, p transitions is also possible.     

Electric field gradient in transition metal — scandium

Electric field gradient inhcp transition metal scandium has been calculated as the sum of contributions from lattice ions and conduction electrons. For the lattice contributionq _latt, a point-charge model has been assumed. The contribution from conduction electronsq _el, on the other hand, has been evaluated by carrying out an energy-band calculation using non-local transition-metal model potential. The results obtained are:q _el=−106.11×10¹³ esu/cm³ andq _latt=122.17×10¹³ esu/cm³. The net field gradient (q _el+q _latt) of 16.06×10¹³ esu/cm³ agrees quite well with the experimental result, |q _expt|=13×10¹³ esu/cm³. Directions of further improvement in the theory are discussed.     

Fast ion conduction in the defect pyrochlore system KBxW2−xO6(B = Al,Ti and Ta)

K⁺ ionic conductivity has been measured by the complex impedence method for the defect pyrochlore type compounds of the general formula K(B^y+_xW⁶⁺_2?x)O₆, (x=1/(6?y)) where B=Al³⁺, Ti⁴⁺ and Ta⁵⁺. Thermogravimetric analysis showed the compounds to be hydrated at room temperature with from ∽0.2 mole for the Al compound to ∽1 mole of water for the Ta substituted phase. There is a correlation between the lattice parameter and amount of water present in the cavities. The ionic conductivity of 5.2×10^?3ω^?1cm^-1 at 300°C for KAl_0.33W_1.67O₆ is found to be best among known KB₂O₆ type pyrochlores. High ionic conductivity has been explained on the basis of occupancy of K⁺ ions in the available sites and polarization of the B₂X₆ network.     

三-α-(2,4-二甲基-3-戊氧基)溴硼亚酞菁的三阶非线性光学性质研究

应用Z扫描技术，在波长为532nm、脉宽为8ns条件下，对一种新型亚酞菁配合物三-α-(2,4-二甲基-3-戊氧基)溴硼亚酞菁的三阶非线性光学特性进行了研究，结果发现，该新化合物有较强的反饱和吸收(β=3.7×10^-10 m/W)效应和非线性自聚焦折射效应(n₂=7.2×10^-11esu)，其三阶非线性极化率χ⁽³⁾=1.1×10^-11esu.分析了溴硼亚酞菁配合物特殊的锥形分子结构和重原子溴的轴向配位等因素对其三阶非线性光学性质的重要影响. 关键词： 亚酞菁 Z扫描 三阶光学非线性