外电场作用下Si_2O分子的激发特性

主要对2种Si2O分子异构体的激发特性进行研究,由计算结果可知,外电场对Si2O分子的激发能,振子强度,跃迁偶极矩及吸收光谱有着显著的影响.无外电场时三角型Si2O(C2v,1A1)分子在可见光区无吸收谱,外电场作用下其在可见光区(407.18—526.93nm)有比较弱的吸收谱.直线型Si-Si-O(C∞v,3Σ-)分子在有无外电场作用时在蓝光和紫光区均有一定的吸收谱,其中比较难得的是在蓝色光区(478.88—488.59nm)呈现较强的吸收谱.     

Proton conductivity and ferroelectric phase transition in hydrogen-bonded ferroelectric NH4IO3

We report on the ac dielectric permittivity (ε) and the electric conductivity (σ_ω), as function of the temperature 300?K?T4IO₃. The main feature of our measured parameters is that, the compound undergoes a ferroelectric phase transition of an improper character, at (368?±?1)K from a high temperature paraelectric phase I (Pm2₁ b) to a low temperature ferroelectric phase II (Pc21n). The electric conduction seems to be protonic. The frequency dependent conductivity has a linear response following the universal power law (σ_{( ω )}?=?A(T)ω ^{s (T)}). The temperature dependence of the frequency exponent s suggests the existence of two types of conduction mechanisms.     

GeTe和GeSe 分子在外电场下的特性研究

对Ge原子采用6-311++G^**基函数,Te和Se原子采用SDB-cc-pVTZ基函数,利用密度泛函理论的局域自旋密度近似方法优化得到了GeTe和GeSe分子的稳定构型,并计算了外电场作用下GeTe和GeSe基态分子的平衡核间距、总能量、最高已占据分子轨道能量E_H、最低未占分子轨道能量E_L、能隙、谐振频率和红外谱强度. 在上述计算的基础上利用单激发组态相互作用-局域自旋密度近似方法研究了GeTe和GeSe分子在外电场下的激发特性. 结果表明:随着正向电场强度的增大,分子核间距逐渐增大,分子总能量逐渐降低,谐振频率逐渐减小,红外谱强度则逐渐增大. 在0-2.0569×10¹⁰ V·m^-1的电场范围内,GeTe分子的E_H 均高于GeSe分子的E_H;随着正向电场的增大,GeTe与GeSe的E_H差逐渐变大,GeTe的E_L低于GeSe的E_L,它们的E_L均随正向电场的增大而增大. 无外场时,GeTe分子的能隙比GeSe分子的能隙要小;在外电场反向增大的过程中, GeTe和GeSe的分子能隙始终减小. 外电场的大小和方向对GeTe和GeSe分子的激发能、振子强度及跃迁的波长均有较大影响. 关键词： GeTe GeSe 外电场 激发态     

Mössbauer Spectroscopy Study on the Effect of Al–Cr Co-Substitution in Yttrium and Yttrium–Gadolinium Iron Garnets

We have investigated the metal-insulator transition (MIT) of CuIr₂S₄ by a high resolution NMR measurement. The Cu-NMR spectrum below T _MI is broadened and split into four Cu signals with sizable electric quadrupole interactions. The NMR results are consistent with the charge ordering of Ir³⁺ and Ir⁴⁺ and the spin dimerization of Ir⁴⁺ spins, as revealed by a recent X-ray study.     

Hydrogen-deuterium exchange induced by an electric field in α-Al2O3 single crystals

Abstract

Hydrogen and deuterium are observed in α-Al₂O₃ crystals in the form of OH^? and OD^? radicals, respectively, which absorb in the infrared region. Infrared-absorption measurements were used to monitor diffusion of deuterons and protons in α-Al₂O₃ single crystals under the application of a moderate electric field parallel to the crystallographic c-axis, in the temperature range of 973—1333K. A linear dependence of the percent of exchange with both annealing time and applied voltage is observed, indicating that ionic conduction was taking place. The activation energy for the H⁺  D⁺ exchange was determined to be 2.4 eV, less than half the value obtained by pure thermal means, suggesting that under the application of an electric field the deuteron (proton) diffusion mechanism is different.     

Fe-Hydroxysulphates from Bacterial Fe2+ Oxidation

The perturbed angular correlation method (PAC) was applied to investigate the lattice location of implanted ¹¹¹In probe ions in Hf₂Ni and Zr₂Ni intermetallic compounds. It is concluded that the ¹¹¹In/¹¹¹Cd probe nuclei experiencing the highly asymmetric electric field gradient (EFG) occupy the unique hafnium or zirconium 8(h) sites in the investigated phases. Above room temperature, the EFGs decrease linearly with temperature. The results are compared with that of previous PAC measurements with ¹⁸¹Ta probes.     

Temperature dependence of Bi2O3 structural parameters close to the α–δ phase transition

This article presents the results of in situ X-ray powder diffraction, Raman spectroscopy, and electrical impedance spectroscopy of the α-phase of Bi₂O₃, at 0.1 MPa in the temperature range below and above the α–δ-phase transition. This work demonstrated subtle nonlinear temperature variations of the cell parameters, of the hard-mode Raman shift, and of the activation energy of electrical conductivity in the temperature range about 100–120°C below the α–δ phase transition temperature T _Tr ≈ 725°C in Bi₂O₃. At T < 600°C, the linear variation of the inverse dielectric susceptibility (χ ^?1) correlates well with the hard mode frequency shift Δ(ω ²) of Raman A_1g mode as Δ(χ ^?1)/Δ(ω ²) ≈ 5.5 × 10^?7 cm². A structural model describing the mechanism of O^2? anion distribution and electric dipole disordering in the vicinity of T _Tr is discussed.     

Hyperfine Interactions of 12B in CaB6

The hyperfine interactions of short-lived β-emitter ¹²B implanted into a CaB₆ crystal have been studied by means of the β-NMR technique. An electric quadrupole splitting has been observed at room temperature from which an electric field gradient of q=−(1.34±0.05)×10²¹ V/m² was determined. From the present result, it was found that the ¹²B nuclei are mainly implanted in the substitutional boron site. This revised version was published online in September 2006 with corrections to the Cover Date.     

A位等价与非等价取代对(K0.5Na0.5)NbO3陶瓷极化的影响

研究了在铌酸钾钠基陶瓷中,A位等价与非等价取代对陶瓷极化温度和极化电场的影响,结果表明:A位等价取代的陶瓷对极化温度和极化电场没有强烈依赖性,可以使极化足够充分,能有效提高铌酸钾钠基陶瓷的压电性能;相反,A位非等价取代的陶瓷对极化温度和极化电场敏感,容易击穿,极化不充分,限制了铌酸钾钠基陶瓷的压电性能. 关键词： 铌酸钾钠 极化 压电     

NaREO2 (RE= Lu，Y) 的制备及其结构的研究

用高温固相法制备了NaLuO2和NaYO2晶体粉体.制备纯相的NaLuO2粉体晶体困难,而制备纯相NaYO2粉体晶体相对容易.为了测定NaLuO2产物中含少量Lu2O3不纯相的量,用X射线衍射绝标法确定了样品中这两者的重量比和谱峰比的关系,得到了绝标法常数kLu2O3关键词： 2')" href="#">NaLuO2 2')" href="#">NaYO2 2O3')" href="#">Lu2O3 XRD定量分析 稀土发光     

The c-axis oriented AlN solidly mounted resonator operated in thickness shear mode using lateral electric field excitation

The AlN-based solidly mounted resonator operated in thickness shear mode using lateral field excitation is presented both in theory and experiment. The resonator configuration consists of the electrodes parallel to the surface, a highly c-oriented AlN film and an acoustic Bragg reflector. The theoretical analysis of the Christoffel equation predicts that the electric field in any direction normal to the c-axis can excite the shear mode wave along the thickness direction. The electric field characteristics are calculated by finite element modeling in order to design the electrode frame. The testing results of the finished devices show that the thickness shear mode wave can be excited by the lateral electric field in c-axis oriented AlN solidly mounted resonators. The experimental frequency corresponds well to the theoretical one. The resonators operated in thickness shear mode have resonant frequencies near 2 GHz with an average Q _s value of 323 and a K_eff²K_{\mathrm{eff}}^{2} value of 0.83%.     

Comment on “On the mechanism of liquid metal electron and ion sources”

The electric field near the anode of an electrohydrodynamic ion source is analytically discussed. For the field at the anode apex a rigorous analytical treatment results in the simple expressionE ₀ ≅V _AC/(P₀R₀)^1/2 differing by a factor of 1/2/32 from that by Gomer. Here,V _AC is the applied potential to the cathode with regard to the anode,R ₀ the cathode distance from the anode center, andP ₀ the radius of curvature at the apex of the anode surface. The analytical forms for the radius of curvature and the electric field direction as well as the electric field itself at arbitrary points on the anode are derived.     

Molecular-statistical approach to a behavior of ferroelectric,antiferroelectric and ferrielectric smectic phases in the electric field

The fundamental theoretical approach derived in A.V. Emelyanenko et al., Phys. Rev. E 74, 011705 (2006) is complemented by a consideration of the influence of the homogeneous electric field on Sm- C _A ^* , biaxial intermediate phases, and Sm-C ^* . The crucial role of the induced polarization is investigated for the first time. The evolution of any tilted smectic phase in the electric field is found to meet the two thresholds. The first threshold corresponds to the unwinding process, and the second one corresponds to the phase transition into the bi-domain structure of Sm-C ^* , where the tilt plane has some contribution either along or against the electric field, while the average direction may still be perpendicular to the electric field. The tilt plane in the monodomain (conventional) structure preceding the second threshold is the same in every unwound phase, and is perpendicular to the electric field. No 3D distortion in Sm- C _A ^* is predicted on application of the electric field. The entire electric-field-temperature phase diagrams including the possibility of existence of the maximal number of tilted smectic phases are plotted and compared with the experimental ones. The numerical calculations in the framework of this fundamental study are done with help of AFLC Phase Diagram Plotter software developed by the author and available at his web page.     

Determination of the (Na) Sternheimer antishielding factor by Na NMR spectroscopy on sodium oxide chloride, Na3OCl

The (Na⁺) Sternheimer antishielding factor γ_∞ (Na⁺) was determined by ²³Na NMR spectroscopy on sodium oxide chloride, Na₃OCl. The quadrupolar coupling constant of the sodium ion in Na₃OCl was determined to QCC=11.34 MHz, which presents the largest coupling constant of a sodium nucleus observed so far. Applying a simple point charge model, the largest principal value of the electric field gradient at the sodium site was calculated to V_zz=−6.76762·10²⁰ V/m². From these values we calculated the (Na⁺) Sternheimer antishielding factor to γ_∞ (Na⁺)=−5.36. In sodium oxide, Na₂O, we observed an isotropic chemical shift of δ_CS=55.1 ppm, referenced to 1 M aqueous NaCl (δ=0 ppm).     

Franz–Keldysh oscillations at the miniband edge in a GaAs/AlxGa1 −xAs superlattice

We have systematically measured the electroreflectance spectra of a GaAs (7.0 nm)/Al_0.1Ga_0.9As (3.5 nm) superlattice at various electric fields to investigate Franz–Keldysh (FK) oscillations. In the low-field regime, we clearly observe the FK oscillations toward the low-energy side of theM₁critical point (mini-Brillouin-zone edge). As the electric field is increased, the direction of the FK oscillations is reversed, then the oscillations disappear. The change of the oscillation direction correlates with the transformation of the electronic structures from the miniband to the Stark-ladder states in the Wannier-Stark localization. We discuss these experimental results on the basis of a theory of the FK oscillations and envelope-function forms calculated by a transfer matrix method with Airy functions.     

A TiO2 Film/K+ Ion-Exchanged Glass Composite Optical Waveguide and Its Application to a Refractive Index Sensor

A composite optical waveguide for biological and chemical sensors was successfully developed by sputtering a thin TiO₂ film onto the surface of a low loss potassium ion-exchanged optical waveguide. The electric field of the evanescent wave at the film surface was made strong through adiabatic transition of the guided light. The attenuation of the guided light was sufficiently small in the air, and the guided light intensity was changed sensitively with the refractive index of the cladding layer (n_c). Thus, n_c can be sensitively monitored with a detecting sensitivity of about 10^-4.     

Dielectric and structural relaxation phenomena in Na0.5Bi0.5TiO3 single crystal

Abstract

Dielectric permittivity studies of Na_0.5Bi_0.5TiO₃ single crystals in a broad range of frequency up to 10 MHz and temperature 300—823 K are reported. In this temperature range dielectric dispersion below 1 MHz has been found. The obtained data were fitted to the Cole-Cole relation. The mean relaxation time τ is strongly temperature dependent (0.04 ? 2.6 × 10^?5 s). A remarkable hysteresis effect in the values of τ on cooling and heating took place. The Δε(T) dependence (the maximal value of Δε ～ 400) is similar to the global ε′(T) response at low frequency. An isothermal structural transformation in Na_0.5Bi_0.5TiO₃ was observed by X-ray measurements. The order of the time in which the transformation takes place (～300 minutes) corresponds to the time in which the strongest time evolution of electric permittivity and time changes of dielectric dispersion were detected.     

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

Geometries, excitation energies, dipole moments and dipole polarisability tensor components of the ground and four lowest excited states ³ B ₁, ¹ B ₁, ³ A ₂, ¹ A ₂ of the H₂O and H₂S molecules were calculated at the CASSCF, CASPT2, CCSD and CCSD(T) level of approximation. Vertical excitation and equilibrium transition energies of these states, having the Rydberg character, are reported too. Properties of both molecules in the ground and in low lying excited states are compared and discussed from the point of view of their molecular electronic structure. Upon excitation we observe dramatic changes of dipole moments and polarisabilities with respect to the ground state. We stress the change of the polarity of H₂O in all excited states accompanied by the enhancement of the dipole polarisability by an order of magnitude. Large, even if less pronounced, are changes of electric properties of H₂S in its excited states. Dipole moments and dipole polarisabilities of ³ B ₁, ¹ B ₁ states of H₂S and H₂O behave quite analogously in comparison to their respective ground state. The general pattern of properties for both molecules in their ³ A ₂ and ¹ A ₂ excited states is more different due to a pronounced participation of the sulphur d-orbitals in these states of the H₂S molecule.     

Einstein A-coefficients for rotational transitions in the HN2O+

EinsteinA-values for the electric dipole transitions between the rotational levels up to 540 cm⁻¹ andJ=11 in the ground vibrational state of the protonated N₂O (i.e., HN₂O⁺) are calculated. The coefficients are used to compute the mean radiative lifetimes of the levels. TheseA-values can be used for analysing the spectra from astronomical objects, if observed.