Interaction of two edge dislocations in free-space propagation

This paper studies in detail the interaction of two edge dislocations nested in a Gaussian beam propagating in free space. It shows that in free-space propagation the edge dislocations are unstable and vanish, and two noncanonical vortices with opposite topological charge take place when off-axis distances c₁ and c₂ of two edge dislocations are non-zero, and the condition k²w₀⁸+32c₁c₂(w₀²-2c₁c₂)z²>0 is fulfilled (k-wave number, w₀-waist width). A noncanonical vortex appears when one off-axis distance is zero. However, one edge dislocation is stable when two edge dislocations are perpendicular and one off-axis distance is zero. Two perpendicular edge dislocations both with zero off-axis distance are also stable. The analytical results are illustrated by numerical examples.     

Generation and control of chaos in a Bose--Einstein condensate

For a Bose--Einstein condensate (BEC) confined in a double lattice consisting of two weak laser standing waves we find the Melnikov chaotic solution and chaotic region of parameter space by using the direct perturbation method. In the chaotic region, spatial evolutions of the chaotic solution and the corresponding distribution of particle number density are bounded but unpredictable between their superior and inferior limits. It is illustrated that when the relation k₁\approx k₂ between the two laser wave vectors is kept, the adjustment from k₂1 to k₂\ge k₁ can transform the chaotic region into regular one or the other way round. This suggests a feasible scheme for generating and controlling chaos, which could lead to an experimental observation in the near future.     

Electronic structures and optical properties of Zn-doped β-Ga2O3 with different doping sites

<正>The electronic structures and optical properties of intrinsicβ-Ga₂O₃ and Zn-dopedβ-Ga₂O₃ are investigated by first-principles calculations.The analysis about the thermal stability shows that Zn-dopedβ-Ga₂O₃ remains stable. The Zn doping does not change the basic electronic structure ofβ-Ga₂O₃,but only generates an empty energy level above the maximum of the valence band,which is shallow enough to make the Zn-dopedβ-Ga₂O₃ a typical p-type semiconductor.Because of Zn doping,absorption and reflectivity are enhanced in the near infrared region.The higher absorption and reflectivity of Zn_Ca（2） than those of Zn_Ca（1）are due to more empty energy states of Zn_Ca（2）than those of Zn_Ca（1） near E_f in the near infrared region.     

Spectroscopic parameters and molecular constants of HI(X~1Σ~+),DI(X~1Σ~+) and TI(X~1Σ~+) isotope molecules

The potential energy curve (PEC) of HI(X¹Σ⁺) molecule is studied using the complete active space self-consistent field method followed by the highly accurate valence internally contracted multireference configuration interaction approach at the correlation-consistent basis sets, aug-cc-pV6Z for H and aug-cc-pV5Z-pp for I atom. Using the PEC of HI(X¹Σ⁺), the spectroscopic parameters of three isotopes, HI(X¹Σ⁺), DI(X¹Σ⁺) and TI(X¹Σ⁺), are determined in the present work. For the HI(X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1551 eV, 3.2958 eV, 0.16183 nm, 2290.60 cm^-1, 40.0703 cm^-1, 0.1699 cm^-1 and 6.4373 cm^-1, respectively; for the DI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are 3.1965 eV, 3.2967 eV, 0.16183 nm, 1626.8 cm^-1, 20.8581 cm^-1, 0.0611 cm^-1 and 3.2468 cm^-1, respectively; for the TI (X¹Σ⁺), the values of D₀, D_e, R_e, ω_e, ω_eχ_e, α_e and B_e are of 3.2144 eV, 3.2967 eV, 0.16183 nm, 1334.43 cm^-1, 14.0765 cm^-1, 0.0338 cm^-1 and 2.1850 cm^-1, respectively. These results accord well with the available experimental results. With the PEC of HI(X¹Σ⁺) molecule obtained at present, a total of 19 vibrational states are predicted for the HI, 26 for the DI, and 32 for the TI, when the rotational quantum number J is equal to zero (J = 0). For each vibrational state, vibrational level G(?), inertial rotation constant B_? and centrifugal distortion constant D_? are determined when J = 0 for the first time, which are in excellent agreement with the experimental results.     

Schottky barrier MOSFET structure with silicide source/drain on buried metal

In this paper, we propose a novel Schottky barrier MOSFET structure, in which the silicide source/drain is designed on the buried metal (SSDOM). The source/drain region consists of two layers of silicide materials. Two Schottky barriers are formed between the silicide layers and the silicon channel. In the device design, the top barrier is lower and the bottom is higher. The lower top contact barrier is to provide higher {on-state} current, and the higher bottom contact barrier to reduce the off-state current. To achieve this, ErSi is proposed for the top silicide and CoSi₂ for the bottom in the n-channel case. The 50~nm n-channel SSDOM is thus simulated to analyse the performance of the SSDOM device. In the simulations, the top contact barrier is 0.2e~V (for ErSi) and the bottom barrier is 0.6eV (for CoSi₂. Compared with the corresponding conventional Schottky barrier MOSFET structures (CSB), the high on-state current of the SSDOM is maintained, and the off-state current is efficiently reduced. Thus, the high drive ability (1.2mA/μm at V_ds=1V, V_gs=2V) and the high I_on/I_min ratio (10⁶) are both achieved by applying the SSDOM structure.     

High-speed 2×2 silicon-based electro-optic switch with nanosecond switch time

A 2× 2 electro-optic switch is experimentally demonstrated using the optical structure of a Mach--Zehnder interferometer (MZI) based on a submicron rib waveguide and the electrical structure of a PIN diode on silicon-on-insulator (SOI). The switch behaviour is achieved through the plasma dispersion effect of silicon. The device has a modulation arm of 1~mm in length and cross-section of 400~nm× 340~nm. The measurement results show that the switch has a V_πL_π figure of merit of 0.145~V\cdot cm and the extinction ratios of two output ports and cross talk are 40~dB, 28~dB and -28~dB, respectively. A 3~dB modulation bandwidth of 90~MHz and a switch time of 6.8~ns for the rise edge and 2.7~ns for the fall edge are also demonstrated.     

Tuning of the periodicity of stable self-organized metallic templates

The atomic and electronic structures of Pb bilayer/Pt(111) are investigated with two theoretical calculations.We find that the stable (2 × 2)/(3 × 3) Pb/Pt(111) structure is a promising candidate for being used as a template with self-organized ordered Pb semi-cluster array on the first Pb monolayer.This stable structure can realize the ordered Au single-atom array around the Pb semi-clusters that can cause selective adsorption of noble atoms.The size of Pb magic number semi-cluster plays a more important role in determining the periodicity of the template than the lattice constant misfit between the substrate and the overlayer.This leads to quite a different periodicity between the two stable templates,which are (2 × 2)/(3 × 3) Pb/Pt(111) and Pb/Cu(111).Therefore,by considering the size of the stable semi-clusters and carefully selecting different substrate materials,we can tune the density of Pb semi-clusters as the nucleation points and then tune the periodicity of the stable template.     

Prediction of Superhard BN2 with High Energy Density

Considering that pressure-induced formation of short,strong covalent bonds in light-element compounds can produce superhard materials,we employ structure searching and first-principles calculations to predict a new class of boron nitrides with a stoichiometry of BN₂,which are stable relative to alpha-B and alpha-N₂ at ambient pressure.At ambient pressure,the most stable phase has a layered structure(h-BN₂) containing hexagonal BN layers between which there are intercalated N₂ molecules.At 25 GPa,a three-dimensional P4₂/mmc structure with single N-N bonds becomes the most stable.Dynamical,thermal,and mechanical stability calculations reveal that this structure can be recovered under ambient conditions.Its calculated stress-strain relations demonstrate an intrinsic superhard nature with an estimated Vickers hardness of ~43 GPa.This structure has a potentially high energy density of ~4.19 kJ/g.     

Infrared diode laser spectroscopy of O2–N2O van der Waals complex in the ν1 symmetric stretch region of N2O

The rovibrational spectrum of O₂–N₂O van der Waals complex is measured in the v₁ symmetric stretch region of N₂O monomer using a tunable diode laser spectrometer. The complex is generated by a slit-pulsed supersonic expansion with gas mixtures of O₂, N₂O, and He. Both a- and b-type transitions are observed. The effective Hamiltonian for an open-shell complex consisting of a diatomic molecule in a ³Σ electronic state and a closed-shell partner is used to analyze the observed spectrum. Molecular constants in the vibrationally excited state are determined accurately. The band-origin of the spectrum is determined to be 1284.7504(25) cm^-1, red-shifted from that of the N₂O monomer by ～ 0.1529 cm^-1.     

TWO PHOTONS EXCITED 4d RYDBERG STATE OF AsH3

In this paper, by using resonance enhanced (2+1) multiphoton ionization (REMPI) of AsH₃ and detecting the daughter molecular ions AsH⁺ and As⁺, a long progression discrete structure was obtained from 267 to 291 nm, which obeys the formula ν₀(cm^-1)=68875.3+504.1v′₂+5.26v′²₂. Analysis of the spectrum has revealed that it belongs to 4d Rydberg state transition. Our assignment yields the 4d Rydberg state parameters T_e′=67881.1 cm^-1, ω_e′=495.1 cm^-1 and δ=0.962. Finally the 4d Rydberg state structure of AsH₃ was discussed.     

BF自由基X1∑+和a3∏态光谱常数和分子常数研究

采用内收缩多参考组态相互作用方法和相关一致基aug-cc-pV6Z, 对BF自由基X¹∑⁺和a³∏ 态的势能曲线进行了研究. 计算是在0.095---1.33 nm的核间距内进行的. 为获得更准确的结果, 计算中还考虑了Davidson修正、相对论修正及核价相关修正对势能曲线的影响. 相对论修正采用的方法是二阶DouglasKroll哈密顿近似, 修正计算是在cc-pV5Z基组水平上进行的. 核价相关修正使用的是cc-pCV5Z基组. 利用得到的势能曲线, 拟合出了各种修正下BF自由基X¹∑⁺和a³∏ 态的光谱常数D_e, R_e, ω_e, ω_ex_e, ω_ey_e, B_e和α_e、并与实验结果进行了比较. 结果表明: 考虑Davidson修正、相对论修正和核价相关修正后得到的光谱常数最接近实验结果. 利用修正后的势能曲线, 通过求解径向振转Schrödinger方程, 找到了转动量子数J = 0时这两个电子态的全部振动态, 并计算了每一电子态前20个振动态的振动能级、惯性转动常数和离心畸变常数, 其值与已有的实验结果较为一致. 本文得到的光谱常数和分子常数达到了很高的精度, 能为进一步的光谱实验提供可靠的参考.     

一种具有大带隙的各向异性二维光子晶体结构

提出一种新型各向异性材料(碲)二维光子晶体结构,应用有限时域差分法,对该结构特性进行数值分析,结果表明:通过优化结构参量,该结构具有较大的绝对光子禁带,禁带宽度为0.064ω_e(ω_e=2πc/a,a为晶格常量,c为光速),且该光子晶体的带隙具有很好的稳定性.     

固态核磁共振半整数四极体系中心跃迁对梳状脉冲的响应

半整数四极核的中心跃迁对梳状脉冲序列的响应随四极常数ω_q而变化。在梳伏脉冲的平均射频汤强度ω_e(以弧度·秒^-1为单位)满足ω_q/ω_e<1/5时,测量中心线所得的谱,位于频率ω_e/2π处;而当ω_q/ω_e>2时,所得的谱线在2ω_e/2π处,理论计算与实验结果是一致的。本文得到的结论表明,梳状脉冲序列将可能成为研究这 关键词：     

Lasing of optically pumped XeF and analysis of the spectrum of the laser transitionB^2 \sum _{{1 \mathord{\left/ {\vphantom {1 2}} \right. \kern-\nulldelimiterspace} 2}}^ + - X^2 \sum _{{1 \mathord{\left/ {\vphantom {1 2}} \right. \kern-\nulldelimiterspace} 2}}^ +

The operating principle of a photodissociation XeF laser (λ?350 nm) is discussed. A laser operating on the gas mixture XeF₂:N₂(SF₆):Ar pumped by radiation from an open high-current discharge is described. The maximum lasing duration is 5 μsec, the maximum output energy is 0.15 J. The vibrational structure of the XeF-molecule transition B²Σ_1/2 ⁺ ? X²Σ_1/2 ⁺, observed in absorption, luminescence, and stimulated emission, is investlgated. The vibrational quantum and the anharmonicity in the upper and lower states are measured: ω_e ^' = 308.7 cm^-1, ω_e ^'x_e ^' = 1.44 cm^-1, ω_e ^'' = 225.7 cm^-1, ω_e ^''x_e ^'' = 11.0 cm^-1. The difference between the equilibrium internuclear distances of the XeF molecule is determined for the excited (B) and ground (X) states, namely r_e ^' - r_e ^'' = 0.33 +- 0.01 Å.     

A rotationally-resolved Rydberg transition of I2

Rotationally-resolved bands leading to a Rydberg state R 0 _u ⁺ of molecular I₂ are observed in a two-stage, three-photon transition from the ground state. The R 0 _u ⁺ state interacts homogeneously with high vibrational levels, ν_F ≈ 200–250, of an ionic state F 0 _u ⁺, the perturbation being directed by the vibrational overlap integrals towards even-numbered vibrational levels of R. Spectral constants of R 0 _u ⁺ are (in cm^-1): T _e = 61665·15, ω_e = 209.29, ω_e x _e = 0·859, B _e = 0·03842 and α_e = 1·6 × 10^-4. The electronic matrix element for the R, F interaction (excluding one deviant result) is |W _e| = 107 ± 1 cm^-1; thus W _e/ω_e ≈ 0·5, corresponding to ‘intermediate’ coupling. Energy considerations indicate that R should be assigned to the 0 _u ⁺ state of either the configuration (2430 Π_1/2g )6pσ _u , or of (2421 ⁴Σ _u ^-)6sσ _g . This state is the first extra-valence state of I₂ to be rotationally analysed.     

Theoretical study of the SrLi+ molecular ion: structural,electronic and dipolar properties

ABSTRACT

The structural and electronic properties of (SrLi)⁺ molecular ion have been determined by the use of ab initio approaches. Potential energy curves (PECs) with their spectroscopic constants (R_e, D_e, ω_e, T_e, B_e and ω_eχ_e) have been calculated. Also, the vibrational properties and the electric dipole moments, either permanent (PDM) or transition (TDM) ones, have been investigated and analysed. Large Gaussian basis sets, the full valence configuration interaction (FCI) and the formalism of non-empirical pseudo-potential including the two approaches, effective core potential (ECP) and core polarisation potential (CPP), are analysed. Therefore, (SrLi)⁺ is considered as a two effective electrons system. Numerous excited states of symmetries ^1,3Σ⁺, ^1,3Π and ^1,3Δ dissociating below the ionic limit Sr²⁺Li^? have been investigated. This study shows interesting behaviours around the avoided crossing related to charge transfer involving important processes in physics and astrophysics such as dynamics, pre-dissociation and inelastic transitions.     

Li2分子自旋一致激发态a3Σ+u和b3Πu的分析势能函数的从头算

使用对称性匹配簇-组态相互作用方法首次计算了Li₂分子自旋一致激发态a³Σ⁺_u和b³Π_u的离解能、平衡几何及其谐振频率。使用最小二乘法、利用Murrell-Sorbie函数形式拟合出了Li₂分子三重态的第一激发态a³Σ⁺_u 和第二激发态b³Π_u的完整势能函数，并计算了这两个态的光谱常数 (B_e, α_e, ω_e 和 ω_eχ_e) 和力常数 (f₂, f₃和f₄)。得到了Murrell-Sorbie函数形式既适用于基态、又适用于激发态的结论。将计算得到的激发态（a³Σ⁺_u和b³Π_u）的离解能、平衡几何及其谐振频率与实验结果及其它理论计算结果进行了比较。从比较的结果中可以清楚地看出，本文的计算结果在计算精度方面有很大的改进。     

LiC分子基态及其低电子激发态的多参考组态相互作用方法研究

采用包含Davidson修正的多参考组态相互作用(MRCI+Q)方法结合6-311++G(3df,3pd)基组计算了LiC分子基态(X4Σ-)以及五个低电子激发态(a2Π,b2Δ,c2Σ-,d2Σ+,A4Π)的势能曲线.将得到的势能曲线拟合到Murrell-Sorbie解析势能函数形式,确定了对应态的平衡结构Re、谐振频率ωe和离解能De等光谱数据,计算值与仅有的几个其他结果进行了比较.通过求解核运动的薛定谔方程首次报道了LiC分子几个低电子态在J=0下的振动能级、转动惯量和六个离心畸变常数(Dν,Hν,Lν,Mν,Nν和Oν).     

An ab initio investigation of the low-lying electronic states of BeH

Potential energy curves(PECs) for the ground state(X 2 Σ +) and the four excited electronic states(A 2 Π,B 2 Π,C 2 Σ +,4 Π) of a BeH molecule are calculated using the multi-configuration reference single and double excited configuration interaction(MRCI) approach in combination with the aug-cc-pVTZ basis sets.The calculation covers the internuclear distance ranging from 0.07 nm to 0.70 nm,and the equilibrium bond length R e and the vertical excited energy T e are determined directly.It is evident that the X2Σ+,A2Π,B2Π,C2Σ+ states are bound and 4Π is a repulsive excited state.With the potentials,all of the vibrational levels and inertial rotation constants are predicted when the rotational quantum number J is set to be equal to zero(J = 0) by numerically solving the radial Schr¨odinger equation of nuclear motion.Then the spectroscopic data are obtained including the rotation coupling constant ω e,the anharmonic constant ωexe,the equilibrium rotation constant Be,and the vibration-rotation coupling constant αe.These values are compared with the theoretical and experimental results currently available,showing that they are in agreement with each other.     

Quantum electrodynamics in three-dimensionally periodic structures

Abstract

Recently, the possibility of obtaining ISE in spectral bands of forbidden light propagation (photonic bandgaps) has been suggested by Yablonovitch.¹ These bandgaps are spectral regions admitting only complex wavevectors k (evanescent waves) in any direction, and boundecl by frequencies ω_max((min) at which the dispersion curve ω(k) becomes discontinuous. Because they are associated with definite k (band edges), such hndgaps are delocalized in space, i.e., they inhibit spontaneous emission independently of t.he spatial distribution of emitters in the system. The systems that have been proposed¹ for the demonstration of bandgaps are dielectric superlattices that exhibit strong three-dimensional (3D) periodic moclulations of the dielectric index with a period comparable to half the emission wavelength.