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Study of Lowest Odd Parity Configurations in Ge-I Like Ions 类锗离子中最低奇宇称组态的研究
Pub Date : 2016-01-17 DOI: 10.26713/JAMCNP.V3I1.344
A. Wajid, S. Jabeen
Fine structure energy levels, transition probabilities and oscillator strength for terms belonging to the ground configuration, (rm 4s^{2}4p^{2}) and the first exited odd parity configurations (rm 4s4p^{3}), (rm 4s^24p5s) and (rm 4s^{2}4p4d) of Ge-I like ions have been calculated using Hartree-Fock method with relativistic correction incorporating large number of interacting configurations (rm[4s^{2}4p(4f+5p+5g), 4s4p^{2}(4d+5s), 4p^{3}(4d+5s)]). Experimentally reported levels have been compared with theoretical results establishing energy parameters in the first eleven members of the sequence (Ge I-Mo XI). The configuration (rm 4s^{2}4p4d) in Rb VI, Sr VII, and (rm 4s4p^3) except (rm 4s4p^{3}) (rm^{5}S_2) level in Ge-I, are not observed yet. A systematic study of Slater parameters in the isoelectronic sequence enabled us to make precise predictions of the missing energy levels belonging to these configurations.
精细结构能级、跃迁概率和属于地面构型的振子强度; (rm 4s^{2}4p^{2}) 第一个是奇数奇偶校验配置 (rm 4s4p^{3}), (rm 4s^24p5s) 和 (rm 4s^{2}4p4d) 采用Hartree-Fock方法,结合大量相互作用组态进行相对论修正,计算了类锗离子(Ge-I)的量子密度 (rm[4s^{2}4p(4f+5p+5g), 4s4p^{2}(4d+5s), 4p^{3}(4d+5s)]). (rm 4s^{2}4p4d) 在Rb VI, Sr VII,和 (rm 4s4p^3) 除了 (rm 4s4p^{3}) (rm^{5}S_2) 在Ge-I的水平,还没有观察到。对等电子序列中斯莱特参数的系统研究使我们能够对属于这些构型的缺失能级作出精确的预测。
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引用次数: 0
AB Initio Study of Coinage Metal Doped Graphene Nano Ribbons 金属掺杂石墨烯纳米带的从头算研究
Pub Date : 2015-12-29 DOI: 10.26713/JAMCNP.V2I3.358
P. Srivastava, S. Dhar, N. Jaiswal
The electronic and transport properties of both zigzag graphene nanoribbons (ZGNRs) and armchair graphene nanoribbons (AGNRs) doped with coinage metals (CM) Cu, Au and Ag has been investigated by employing ab-initio approach using non equilibrium Green’s function combined with density functional theory. In Cu-doped ZGNRs, it is observed that the linear positive bias I–V curve and conductance is higher due to doping towards the centre of the ribbon. Doping at strategic positions yield currents such that the semiconductor to metal transition takes place in all the Cu-doped AGNRs. Au-doped ZGNRs exhibit stable structure and semimetallic nature is predicted with a high DOS peak distributed over a narrow energy region at the Fermi level. Our calculations for the magnetic properties predict that Au functionalization leads to semiconducting nature with different band gaps for spin up and spin down. Au-doped AGNRs are semiconducting with lower total energy for the FM configuration, and the I-V characteristics reveal semiconductor to metal transition. The spin injection is voltage controlled in all the investigated Au-doped AGNRs. The transmission spectrum (T.S) of Ag-doped ZGNRs present heightened electronic activity due to interaction between Ag impurities and edge states of the ZGNRs. Significant transport properties applicable for various device applications at the nano-regime are thus reported in all the coinage metal doped GNRs.
利用非平衡格林函数结合密度泛函理论,采用从头算方法研究了掺杂Cu、Au和Ag的之字形石墨烯纳米带(ZGNRs)和扶手状石墨烯纳米带(agnr)的电子和输运性质。在掺杂cu的zgnr中,由于向带中心掺杂,线性正偏置I-V曲线和电导率更高。在战略位置掺杂会产生电流,使得所有掺cu的agnr都发生半导体到金属的转变。掺金zgnr具有稳定的结构和半金属性质,在费米能级上具有高的DOS峰,分布在狭窄的能量区域。我们的磁性计算预测,金功能化导致半导体性质,具有不同的自旋和自旋下带隙。在调频结构中,掺金AGNRs具有半导体性质,总能量较低,I-V特性显示半导体到金属的转变。所研究的所有掺金AGNRs的自旋注入都是电压控制的。Ag掺杂zgnr的透射谱(T.S)表现出较高的电子活性,这是由于Ag杂质与zgnr边缘态之间的相互作用。因此,在所有的金属掺杂gnr中都报道了适用于各种纳米器件应用的重要输运特性。
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引用次数: 0
Effect on THz Surface Plasmons of A Density Modulated Relativistic Electron Beam in A Parallel Plane Semiconducting Structure 平行平面半导体结构中密度调制相对论电子束对太赫兹表面等离子体的影响
Pub Date : 2015-12-29 DOI: 10.26713/JAMCNP.V2I3.387
P. Malik, Suresh C. Sharma, Rinku Sharma
The excitation of terahertz (THz) surface plasmons by a density modulated relativistic electron beam propagating in a parallel plane semiconducting structure is investigated. The interaction of the electromagnetic surface wave with density modulated electron beam in the guiding structure is examined in the present work, which shows a significant enhancement in the radiation wave. The growth rate of the instability increases linearly with modulation index and reaches the largest value when the phase matching condition is satisfied in the generation of THz radiation wave, i.e., when the phase velocity of the THz radiation wave is comparable to the velocity of modulated beam. In addition, the growth rate of instability scales as one-third power of beam current and modulation index. Moreover,the surface plasmons resonance can be tuned in THz frequency range by the conventional doping concentration of the semiconductors.
研究了密度调制的相对论电子束在平行平面半导体结构中对太赫兹(THz)表面等离子体的激发。本文研究了导结构中电磁表面波与密度调制电子束的相互作用,结果表明电磁表面波在导结构中有明显的增强。不稳定性的增长率随调制指数线性增加,当太赫兹辐射波的产生满足相位匹配条件时,即太赫兹辐射波的相速度与调制波束的速度相当时,不稳定性的增长率达到最大值。此外,不稳定性的增长率随光束电流和调制指数的三分之一幂而增加。此外,通过常规的半导体掺杂浓度可以将表面等离子体共振调谐到太赫兹频率范围内。
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引用次数: 0
Multiple Nonlinear Optical Response of Gold Decorated-Reduced Graphene Oxide-Nanocomposite for Photonic Applications 金修饰-还原氧化石墨烯-纳米复合材料在光子应用中的多重非线性光学响应
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.346
S. R. Bongu, P. Bisht, T. V. Thu, A. Sandhu
Multiple nonlinear optical (NLO) responses of gold nanoparticles-grafted reduced graphene oxide (Au-rGO) nanocomposite have been studied with open aperture Z-scan setup. The nanocomposite shows the effect of saturable absorption (SA) at lower intensity that flips to  reverse saturable absorption (RSA) on increasing the input irradiance. The results have been explained on the basis of the Pauli-blocking and multiphoton absorption. The NLO response of the material has been compared with the electronic diode characteristics. The simulations of the NLO responses of the nanocomposite have been done by varying saturation intensity and two-photon absorption coefficient of the material.
利用开孔z扫描装置研究了金纳米颗粒接枝还原氧化石墨烯(Au-rGO)纳米复合材料的非线性光学响应。纳米复合材料表现出低强度饱和吸收(SA)对增加输入辐照度的反向饱和吸收(RSA)效应。从保利阻挡和多光子吸收的角度对结果进行了解释。并将该材料的NLO响应与电子二极管特性进行了比较。通过改变材料的饱和强度和双光子吸收系数,模拟了纳米复合材料的NLO响应。
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引用次数: 4
Exact Diagonalization Study of Double Quantum Dot System in Zero-bandwidth Limit 零带宽极限下双量子点系统的精确对角化研究
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.339
Haroon, M. Ahsan
Using exact diagonalization, we study double quantum dot system with one of the dots attached to the ideal leads acting as source and drain in T-shaped geometry. The leads are incorporated in zero-bandwidth limit by replacing their band structures with one level coinciding with Fermi levels in the respective leads. For the half-filled case, the spin-spin correlation for the dots are calculated numerically at zero as well as finite temperatures. At zero temperature, an antiferromagnetic correlation between the dots is observed for finite values of interdot tunneling matrix-element. The antiferromagnetic correlation between the dots changes  remarkably for large values of ondot Coulomb interaction both at zero as well as finite temperatures. The spin-spin correlation between the dots is significantly reduced even for small values of the inderdot Coulomb interaction compared to the ondot Coulomb interaction. At a small value of temperature, the spin-spin correlation between the dots exhibits a (negative) maximum due to contributions coming from thermal excitations to low-lying states.
采用精确对角化的方法,研究了双量子点系统,其中一个量子点附着在理想引线上,作为源极和漏极。通过将引线的频带结构替换为与引线中的费米能级相一致的一个电平,将引线纳入零带宽限制。对于半填充情况,分别在零和有限温度下计算了点的自旋-自旋相关。在零温度下,点间隧穿矩阵-单元在有限值下观察到点间的反铁磁相关。在零温度和有限温度下,当点库仑相互作用较大时,点之间的反铁磁相关性发生显著变化。与点上库仑相互作用相比,点之间的自旋-自旋相关性即使在小值的下点库仑相互作用下也显著降低。在一个小的温度值下,由于热激发对低洼状态的贡献,点之间的自旋-自旋相关表现出(负)最大值。
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引用次数: 0
Role of Plasma Parameters on the Growth and Field Emission Properties of 2D Graphene Sheet 等离子体参数对二维石墨烯片生长和场发射性能的影响
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.348
N. Gupta, A. Tewari, Suresh C. Sharma
The role of plasma parameters (electron density and temperature, ion density and temperature) on the growth and field emission properties of two dimensional graphene sheet has been theoretically investigated. A theoretical model of charge neutrality, including the kinetics of electrons, negatively and positively charged ions, neutral atoms and the energy balance of various species has been developed. Numerical calculations of the graphene for different plasma parameters (electron density and temperature, ion density and temperature) have been carried out for the typical glow discharge plasma parameters. It is found that the thickness of graphene sheet decreases with plasma parameters and hence the field emission of electrons from the graphene sheet increases. Some of our theoretical results are in compliance with the existing experimental observations.
从理论上研究了等离子体参数(电子密度和温度、离子密度和温度)对二维石墨烯片生长和场发射性能的影响。建立了电荷中性的理论模型,包括电子动力学、带正电荷和带负电荷的离子动力学、中性原子动力学和各种物质的能量平衡动力学。对石墨烯在不同等离子体参数(电子密度和温度、离子密度和温度)下的典型辉光放电等离子体参数进行了数值计算。结果表明,随着等离子体参数的增加,石墨烯片的厚度减小,电子的场发射增大。我们的一些理论结果与现有的实验观察是一致的。
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引用次数: 0
Electronic Excited States of the Dihalomethanes, (rm CH_2X_2 (X=Cl, Br, I)) 二卤甲烷的电子激发态, (rm CH_2X_2 (X=Cl, Br, I))
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.349
A. Shastri, A. Mandal, Param Singh, B. Jagatap
The vacuum ultraviolet (VUV) photoabsorption spectra of the dihalomethanes (rm CH_2X_2 (X=Cl, Br, I)) are studied using synchrotron radiation in the energy region 6–11.8 eV ((sim)49,000–95,200 cm(^{−1})). A detailed comparison is made to identify similarities, differences and trends in the spectra and excited state structure of these three molecules. The electronic spectra of the dihalomethanes in this region are dominated by Rydberg series of (ns), (np) and (nd) type. Quantum defect analysis reveals that the Rydberg series in all the dihalomethanes originate from the four outermost halogen lone pair non-bonding orbitals. On going from Cl to I, the energy difference between the first four ionization potentials decreases which as a consequence leads to spectral congestion and complications in spectral assignments. In all three molecules, several Rydberg transitions are accompanied by vibrational structure. A notable common feature seen in the vibronic structure is the excitation of the (nu_3) ((rm C)(rm -)(rm X) symmetric stretch) mode to form extensive progressions. Additionally, the (nu_1) ((rm C)(rm -)(rm H) symmetric stretch), (nu_2) ((rm CH_2) bend) and (nu_8) ((rm CH_2) wag) modes are observed in (rm CH_2Cl_2) and (rm CH_2I_2), although they do not form long progressions. Quantum chemical calculations of ground and excited states are used to support the analysis and an improved theory-experiment comparison is provided for (rm CH_2Br_2).
利用同步辐射在6 ~ 11.8 eV ((sim) 49,000 ~ 95,200 cm (^{−1}))能量区研究了二卤甲烷(rm CH_2X_2 (X=Cl, Br, I))的真空紫外(VUV)光吸收光谱。详细比较了这三种分子在光谱和激发态结构上的异同和变化趋势。该地区二卤甲烷的电子谱以(ns)、(np)和(nd)型Rydberg系列为主。量子缺陷分析表明,所有二卤甲烷的Rydberg系列都来自最外层的4个卤素孤对非成键轨道。在从Cl到I的过程中,前四个电离能之间的能量差减小,从而导致频谱拥挤和频谱分配的复杂性。在这三个分子中,几个里德伯跃迁都伴随着振动结构。在振动结构中可以看到的一个显著的共同特征是(nu_3) ((rm C)(rm -)(rm X)对称拉伸)模式的激发形成广泛的级数。此外,在(rm CH_2Cl_2)和(rm CH_2I_2)中还观察到(nu_1) ((rm C)(rm -)(rm H)对称拉伸)、(nu_2) ((rm CH_2)弯曲)和(nu_8) ((rm CH_2) wag)模式,尽管它们不形成长进阶。利用基态和激发态的量子化学计算来支持分析,并为(rm CH_2Br_2)提供了改进的理论-实验比较。
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引用次数: 0
Role of Plasma and Doping Elements on the Growth and Field Emission Properties of Metallic Carbon Nanotube (CNT) Tip Placed over Cylindrical Surface 等离子体和掺杂元素对金属碳纳米管尖端生长和场发射性能的影响
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.342
Suresh C. Sharma, A. Tewari, Ravi Gupta
Carbon nanotubes (CNTs) are currently attractive materials for a diverse range of applications because of their extra ordinary mechanical and electrical properties. Their application has already been demonstrated in field emission displays, nanoscale electronic devices, biosensors and hydrogen storage medium. The field emission properties of carbon nanotubes are an important field of study because they give very high values of current density as compared to the already existing field emission devices. The effect of various factors such as plasma parameters, substitutional atoms, dimensional effects, anode-cathode distance etc. on field emission from CNT has also been extensively studied. The present talk will cover the plasma production and effect of doping of hetero-atoms on the growth and field emission properties of Carbon Nanotubes (CNTs) tip placed over a cylindrical surface in complex plasma. A theoretical model incorporating kinetics of plasma species such as electron, ions and neutral atoms including doping elements like nitrogen (N), Boron (B), Potassium (K), Cesium (Cs) and energy balance of CNTs in complex plasma has been developed. The effect of doping elements of N, B, K, and Cs on the growth of CNTs namely the tip radius has been carried out for typical glow discharge plasma parameters. It is found that doping elements affect the radius of CNTs extensively. We obtained small radii for CNT doped with N and large radius for CNT doped with B. The field emission characteristics from CNTs have therefore been suggested on the basis of results obtained. Some of theoretical results are in compliance with the existing experimental observations.
碳纳米管(CNTs)由于其特殊的机械和电气性能,是目前具有广泛应用前景的材料。它们的应用已经在场发射显示器、纳米级电子器件、生物传感器和储氢介质中得到了证明。碳纳米管的场发射特性是一个重要的研究领域,因为与现有的场发射器件相比,它们提供了非常高的电流密度值。等离子体参数、取代原子、尺寸效应、阳极阴极距离等因素对碳纳米管场发射的影响也得到了广泛的研究。本讲座将讨论等离子体的产生以及杂原子掺杂对复杂等离子体圆柱形表面上碳纳米管(CNTs)尖端生长和场发射特性的影响。建立了一个包含电子、离子和中性原子等等离子体物质动力学的理论模型,包括氮(N)、硼(B)、钾(K)、铯(Cs)等掺杂元素和碳纳米管在复杂等离子体中的能量平衡。在典型辉光放电等离子体参数下,研究了N、B、K和Cs元素对CNTs生长的影响,即尖端半径。结果表明,掺杂元素对CNTs的半径有较大的影响。我们得到了掺杂N的碳纳米管半径小,而掺杂b的碳纳米管半径大。因此,根据得到的结果提出了碳纳米管的场发射特性。一些理论结果与已有的实验观测结果相吻合。
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引用次数: 0
Quantum Mechanical Rate Coefficient of Formation of HD Molecule at Ultracold Temperatures: Its Importance in Interstellar Cooling 超低温下HD分子形成的量子力学速率系数及其在星际冷却中的重要性
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.338
Rangappa Santosh, S. Ghosal
Molecular hydrogen and its isotope HD acted as one of the most important interstellar coolants in the primordial gas medium. In this paper, we present accurate time-independent quantum mechanical (TIQM) rate coefficients of formation of ultracold HD molecules by ({rm D} +{rm H}_2(v,j)to {rm HD}(v', j')+{rm H}) reaction at very low collision energy. State resolved integral cross sections between different rotational ((j)) and vibrational ((v)) levels and corresponding Boltzmann-averaged thermal rate coefficients are computed between temperature (rm T = 10^{-8}K)-(rm 10K). We found the exponential decrease of the rate coefficients with reducing temperature following Arrhenius' empirical equation is not valid at ultracold temperature limit. At lower temperatures, the rate coefficients become independent of temperature (constant) and Wigner's threshold laws are obeyed. Since cooling of the primordial gases lead to the formation of the first structures of the universe, inclusion of the accurate low-temperature rate coefficients will lead to improved modeling for the evolution of the early universe.
分子氢及其同位素HD是原始气体介质中最重要的星际冷却剂之一。本文给出了超低碰撞能量下({rm D} +{rm H}_2(v,j)to {rm HD}(v', j')+{rm H})反应形成超冷HD分子的精确时无关量子力学(TIQM)速率系数。在温度(rm T = 10^{-8}K) - (rm 10K)之间,计算了不同旋转((j))和振动((v))能级之间的状态分解积分截面以及相应的玻尔兹曼平均热率系数。结果表明,在超冷极限下,速率系数随温度降低呈指数递减的Arrhenius经验方程是不成立的。在较低的温度下,速率系数与温度(常数)无关,并服从维格纳阈值定律。由于原始气体的冷却导致了宇宙第一个结构的形成,因此包含精确的低温速率系数将导致对早期宇宙演化的改进建模。
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引用次数: 1
Terahertz Radiation Emission from A Surface Wave Pumped Free Electron Laser 表面波抽运自由电子激光器的太赫兹辐射发射
Pub Date : 2015-12-28 DOI: 10.26713/JAMCNP.V2I3.337
J. Panwar, Suresh C. Sharma, Rinku Sharma
We develop an analytical formalism for tunable coherent terahertz (THz) radiation generation from bunched relativistic electron beam (REB) counter -propagating to the surface wave in the vacuum region Compton backscatters the surface wave. Plasma supports the surface wave that acquires a large wave number around pump wave frequency. The surface wave extends into vacuum region that can be employed as a wiggler for the generation of terahertz radiation. As the beam bunches pass through the surface plasma wave wiggler, they acquire a transverse velocity, constituting a transverse current producing coherent THz radiation. It was found that the terahertz power increases with electric field as well as with the thermal velocity of electrons. It was also found that the growth rate and efficiency of the instability both increases with the modulation index of the density modulated beam.
本文提出了一种由束状相对论电子束(REB)反传播到真空区表面波产生可调谐相干太赫兹(THz)辐射的解析公式。等离子体支持的表面波在泵浦波频率附近获得较大的波数。表面波延伸到真空区域,可以用作产生太赫兹辐射的摆动器。当光束束通过表面等离子体波振荡器时,它们获得横向速度,构成产生相干太赫兹辐射的横向电流。结果表明,太赫兹功率随电场和电子热速度的增加而增加。不稳定性的增长率和效率随密度调制光束的调制指数的增加而增加。
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引用次数: 1
期刊
Journal of Atomic, Molecular, Condensate and Nano Physics
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