金刚石氮-空位色心的原子自旋声子耦合机理

金刚石氮-空位色心结构因在量子精密测量领域的高灵敏度优势而备受关注.本文引入耦合声子场对氮-空位色心原子自旋进行共振调控,以提高氮-空位色心的自旋跃迁效率.首先,基于波函数和晶格的点阵位移矢量关系,分析了声子与晶格能量交互作用,研究了基于声子共振调控的氮-空位色心的自旋跃迁机理,建立了基于应变诱导的能量转移声子-自旋交互耦合激发模型.其次,基于氮-空位色心晶格振动理论,引入满足布洛赫定理的系数矩阵,建立了不同轴向氮-空位色心第一布里渊区特征区域的声子谱模型.同时,基于德拜模型,考虑热膨胀效应,解析该声子共振系统的声子热平衡性质,并对其比热模型进行研究.最后,基于分子动力学仿真软件CASTEP和密度泛函理论进行第一性原理研究,构建了声子模式下不同轴向氮-空位色心的结构优化模型,并分析了其结构特性、声子特性和热力学特性.研究结果表明,系统声子模式的演化依赖于氮-空位的占位,声子模式强化伴随着热力学熵的降低.含氮-空位色心金刚石的共价键较纯净无缺陷金刚石更弱,热力学性质更不稳定.含氮-空位色心金刚石的声子主共振频段处于THz量级,次共振频率约为[800,1200]MHz.根据次共振频段设计叉指宽度为1.5μm的声表面波共振机构,其中心频率约为930 MHz.在该声子共振调控参数条件下,声子共振调控方法可有效增大氮-空位色心的自旋跃迁概率,实现氮-空位色心原子自旋操控效率的提高.     

基于线缺陷声子晶体的声波导设计

在含缺陷的声子晶体中,缺陷模的声波能量被局限在缺陷处,据此设计了由花岗岩柱体按周期排列在空气中形成的二维线缺陷声子晶体型声波导.采用平面波展开法数值模拟了该模型的能带结构,确定最佳的排列形式以及缺陷能带的频率范围.测量了透过声子晶体的声压强,确定缺陷能带.实验结果证实线缺陷声子晶体对缺陷模具有明显的声波导作用.     

纤锌矿In_(0.19)Ga_(0.81)N/GaN量子阱中光学声子和内建电场对束缚极化子结合能的影响

用改进的Lee-Low-Pines变分方法研究纤锌矿In0.19Ga0.81N/GaN量子阱结构中束缚极化子能量和结合能等问题,给出基态结合能、不同支长波光学声子对能量和结合能的贡献随阱宽和杂质中心位置变化的数值结果.在数值计算中包括了该体系中声子频率的各向异性和内建电场对能量和结合能的影响、以及电子和杂质中心与长波光学声子的相互作用.研究结果表明,In0.19Ga0.81N/GaN量子阱材料中光学声子和内建电场对束缚极化子能量和结合能的贡献很大,它们都引起能量和结合能降低.结合能随着阱宽的增大而单调减小,窄阱中减小的速度快,而宽阱中减小的速度慢.不同支声子对能量和结合能的贡献随着阱宽的变化规律不同.没有内建电场时,窄阱中,定域声子贡献小于界面和半空间声子贡献,而宽阱中,定域声子贡献大于界面和半空间声子贡献.有内建电场时,定域声子贡献变小,而界面和半空间声子贡献变大,声子总贡献也有明显变化.在In0.19Ga0.81N/GaN量子阱中,光学声子对束缚极化子能量和结合能的贡献比GaAs/Al0.19Ga0.81As量子阱中的相应贡献(约3.2—1.8和1.6—0.3 meV)约大一个数量级.阱宽(d=8 nm)不变时,在In0.19Ga0.81N/GaN量子阱中结合能随着杂质中心位置Z0的变大而减小,并减小的速度变快.随着Z0的增大,界面和半空间光学声子对结合能的贡献缓慢减小,而定域光学声子的贡献缓慢增大.     

空位缺陷对金属基外延石墨烯态密度和电导率的影响

考虑到空位缺陷的存在和原子非简谐振动,以铜、镍基外延石墨烯为例, 研究了金属基外延石墨烯空位缺陷浓度和态密度以及电导率随温度的变化规律,探讨了空位缺陷的影响。结果表明：(1) 空位缺陷浓度随温度升高而非线性增大,外延石墨烯的空位缺陷浓度及其随温度的变化率均大于石墨烯; (2) 与石墨烯相同,金属基外延石墨烯的态密度变化曲线对电子能量为0为对称,但空位缺陷的存在使态密度在电子能量为零时的值不为零,空位缺陷对导带态密度的影响大于价带;态密度随空位缺陷浓度的增大而线性减小,但减小幅度不大,而温度对石墨烯态密度几乎无影响;（3）金属基外延石墨烯的电导率近似等于电子声子相互作用贡献的电导率,并随温度升高而非线性减小;空位缺陷的存在使电导率有所减小,但只在较高温度下才明显。原子非简谐振动情况的电导率稍大于简谐近似的电导率,温度愈高,两者电导率的差愈大,即非简谐效应愈显著。     

固/固型二维正方晶格声子晶体缺陷态研究*

固/固型声子晶体在抑制噪音和隔离振动等工程领域有着潜在的应用。利用有限元方法对存在缺陷的二维正方晶格金/环氧树脂声子晶体进行了研究,数值计算结果表明弹性波在点缺陷处局域,带隙中出现多条缺陷模,点缺陷数目的增加对声子晶体局域特性产生显著影响;弹性波沿着线缺陷传播形成波导,改变线缺陷结构可以改变弹性波传播方向和实现信号的分离。对声子晶体缺陷特性的研究可为声学滤波器和波导等器件的设计提供参考。     

非晶态的声子谱

声子是与固体中原子的热振动相联系的一种量子,也称声量子.非晶固态材料(例如各种非品半导体、金属玻璃合金和无序合金)以及含有杂质、空位和缺陷的晶体的许多特性都与声子有密切联系. 一、热振动与声子谱 固体中的原子在它平衡位置附近一刻不停地振动,这就是原子的热振动.原子     

等离子体氧轰击硅生成缺陷的研究

本文对等离子体氧轰击硅产生的缺陷进行了研究。发现等离子体氧轰击在硅中引入两个缺陷E₁(E_c—0.46eV)及E₂(E_c—0.04eV)。测量了缺陷的光电离截面谱,分析表明,缺陷E₂的电子声子相互作用很强,其Frank-Condon移动达0.76eV,缺陷E₁的电子声子相互作用较小,其Frank-Condon移动为0.04eV。由实验结果得到与缺陷E₁、E₂相耦合的声子模分别为hω_p⁽¹⁾=28meV,hω_p⁽²⁾=20meV。 关键词：     

手性单壁碳纳米管声子谱的计算

本文对不同直径的单壁碳纳米管的声子谱进行了计算。利用碳管的对称性对其晶格动力学矩阵进行了约化,给出全部声子的频率以及振动模对称性。详细分析了布里渊区(点声子的频率与管径的依赖关系,总结出一些规律,并对其进行了分析。     

对单晶硅里双碳中心经退火后的光谱研究

对区熔和直拉单晶硅中双碳中心的热退火行为进行研究,并观测到新的硅光致发光谱线。这些谱线与硅中的碳、氧等点缺陷有关。实验已发现,双碳中心化学键断裂不是双碳中心退化的唯一原因,其他缺陷也会产生影响。我们认为双碳中心位于951.16(7671),952.98(7686),956.91meV(7717cm^-1的子带谱线是由于间隙硅原子而不是由空位造成的。     

离子辐照对磷烯热导率的影响及其机制分析

通过离子辐照产生缺陷,可以非常有效地调控磷烯诸多物理性质.本文应用分子动力学方法模拟离子辐照磷烯的过程,给出了缺陷的形成概率与入射离子能量、离子种类以及离子入射角度之间的关系,并且应用非平衡态分子动力学计算辐照后磷烯热导率的变化.以缺陷形成概率为切入点,系统地研究了辐照离子的能量、辐照剂量、离子的种类以及离子的入射角度对磷烯热导率的影响.应用晶格动力学方法研究了空位缺陷对磷烯声子参与率的影响,并计算了声子局域模式的空间分布.基于量子微扰和键弛豫理论,指出空位缺陷明显降低磷烯热导率的最重要物理机制是空位缺陷附近的低配位原子对声子强烈散射.本文研究可为缺陷工程调控磷烯的热输运性质提供理论参考.     

Identification of a new form of electron coupling in the Bi2Sr2CaCu2O8 superconductor by laser-based angle-resolved photoemission spectroscopy

Laser-based angle-resolved photoemission measurements with superhigh resolution have been carried out on an optimally doped Bi(2)Sr(2)CaCu(2)O(8) high temperature superconductor. New high energy features at approximately 115 meV and approximately 150 meV, in addition to the prominent approximately 70 meV one, are found to develop in the nodal electron self-energy in the superconducting state. These high energy features, which cannot be attributed to electron coupling with single phonon or magnetic resonance mode, point to the existence of a new form of electron coupling in high temperature superconductors.     

Observation of the boson peak at the surface of vitreous silica

The boson peak is an excess in the phonon density of states compared to the Debye model that appears in almost all glasses. It has been repeatedly measured in the bulk by a variety of methods, but its origin is still highly debated. Here we present first experimental evidence of the boson peak on the v-SiO2 surface. The measurements were obtained by helium atom scattering. The boson peak appears as a dispersionless mode of approximately 4 meV in the recorded time-of-flight spectra. It is clearly identified as an excess contribution to the low energy Debye-like region in the surface phonon spectral density which is extracted from the time-of-flight spectra using a straightforward theoretical model.     

氢化锆(ZrH1.7)和钯氢(PdH0.7)光学声子的温度效应

在本院重水堆旁的铍过滤探测器中子非弹性散射谱仪上,对氢化锆(ZrH_1.7)(含碳0.2％)和钯氢(PdH_0.7)两种金属氢化物在室温和低温(97K)两种温度下,分别测定了光学声子能谱。结果表明:氢化锆的光学声子能级是等间距的,能级宽度基本上不随温度变化,即光学声子的非谐性是微弱的,较好地遵从爱因斯坦的谐振模型;而钯氢的第二个光学声子能级间距大于第一个能级间距约8meV,并且光学声子能级的宽度从室温下的38meV变化到低温(97K)下的20meV,这表明对钯氢的超导性起决定作用的光学声子,存在较明显的非谐性。 关键词：     

Vibrationally assisted transitions and phonon spectra in crystalline solids

The vibrationally assisted electronic (vibronic) transitions of localized centers in crystalline solids provide relevant information regarding the phonon spectra of the host materials. We present the vibronic spectra of some compounds with particular attention to the case of the transition metal ions V²⁺ and Cr³⁺ embedded in simple ionic crystals such as MgO or more complex systems such as YAG. The vibronic spectra are interpreted in light of the radiative selection rules and are compared with phonon data obtained with other techniques such as neutron scattering, infrared and Raman spectroscopies. Conclusions regarding the effectiveness of vibronic spectra in uncovering the phonon spectral distributions are presented.     

Reaction and scattering in cold electron collisions

Experimental data are presented for the scattering of electrons by CCl4 between 8 and 200 meV impact energy. These results are used in conjunction with data for the reactive process, yielding Cl-, to study the low energy behavior of a system which simultaneously displays both reactive and elastic scattering channels. Phase shifts are derived and illustrate how channel competition develops as the energy falls. This behavior and the involvement of vibronic effects at impact energies above approximately 30 meV pose a challenge to theory.     

Vibronic and magnetic excitations in the spin-orbital liquid state of FeSc2S4

Inelastic neutron scattering results on the spin-orbital liquid in FeSc2S4 are presented. This sulfospinel reveals strong geometric frustration in the spin and in the orbital sector. In the present experiments the orbital liquid is evidenced by a clear spectroscopic signature of a dynamic Jahn-Teller effect with a vibronic splitting 3Gamma approximately 2 meV in agreement with theoretical estimates. The excitations of the spin liquid reveal strong dispersion and can be characterized as cooperative spin excitations in a supercooled paramagnet with a spin gap of Delta approximately 0.2 meV.     

Charge transfer excitons: dynamic theory of vibronic spectra

The vibronic spectra of charge transfer excitons (CTE) in a molecular one-component or alternatingly ordered two-component chain are treated in the framework of a dynamic approach (neglecting thermal excitations of the intramolecular vibrations). The model introduces two mechanisms of coupling between CTEs and vibrational quanta: (1) shift of the equilibrium positions of the nuclei in the ionized donor or acceptor; (2) change of the vibrational frequency in the ionized molecule. This model allows to generalize the simple CTE Hamiltonian and the vibronic Hamiltonian of Frenkel excitons. The linear optical susceptibility is calculated in the vibronic region (one CTE and one vibrational quantum). The double splitting of vibronics of CTEs was analyzed: (1) the splitting connected with the location of the intramolecular vibration on the donors or on the acceptors; (2) the splitting connected with the symmetry of the vibronic spectra (in the degenerate case). The general structure of the vibronic spectra of CTEs is established. It contains structureless absorption lines, which correspond to two-particle bands (the phonon is excited on a neutral molecule neighboring the donor or the acceptor) and Lorentz-type lines of one-particle states, which correspond to the bound propagation of the CTE and the phonon.     

Analysis of LO and TO phonon assisted free exciton luminescence in silicon

Linefits are made of LO and TO phonon assisted free exciton luminescence spectra in silicon. The temperature range covered is 1.55–4.0 K. Values of the recombination rates, the phonon energy splitting, the intrinsic line broadening, and the exciton ground state splitting are deduced. The splitting of the indirect ground state is found to be 0.31±0.03 meV.     

Bond stretching phonon softening and kinks in the angle-resolved photoemission spectra of optimally doped Bi2Sr1.6La0.4Cu2O6+delta superconductors

We report the first measurement of the Cu-O bond stretching phonon dispersion in optimally doped Bi2Sr1.6La0.4Cu2O6+delta using inelastic x-ray scattering. We found a softening of this phonon at q=( approximately 0.25,0,0) from 76 to 60 meV, similar to the one reported in other cuprates. A comparison with angle-resolved photoemission data on the same sample revealed an excellent agreement in terms of energy and momentum between the angle-resolved photoemission nodal kink and the soft part of the bond stretching phonon. Indeed, we find that the momentum space where a 63+/-5 meV kink is observed can be connected with a vector q=(xi,0,0) with xi > or =0.22, corresponding exactly to the soft part of the bond stretching phonon.     

Vibronic Sidebands of Coherent Phonon States

Recently experiments have been reported about phonon sidebands in doped crystals, which may originate from coherent phonon states. The corresponding modes are either confined phonon modes in nanocrystals or localized phonon modes in bulk materials, both showing small damping due to phonon-phonon interaction. We present a theory of the lineshape of vibronic sideband spectra due to coherent phonon states using the conventional model of linear electron-phonon coupling and displaced equilibrium positions of the oscillators in the initial and final electronic states. Unlike in the conventional theory, the initial state of the oscillator is taken as a coherent phonon state and not as a thermalized one. Under these conditions we got an exact analytical solution for the lineshape of the vibronic sideband. The lineshape is determined by two parameters, the Huang-Rhys parameter S and the coherence parameter α of the phonon state. For α = 0 the lineshape converts into the standard Pekarian form for T = 0.