多原子半无限晶体中极化子的激发能量

研究多原子半无限晶体中电子与表面光学SO声子和体纵光学LO声子强耦合的极化子的激发态的性质。采用线性组合算符和幺正变换方法导出强耦合情形下极化子的基态能量、第一内部激发态能量和激发能量。结果表明,多原子半无限晶体中强耦合极化子的基态能量、第一内部激发态能量和激发能量不仅包含不同支LO声子和不同支SO声子与电子耦合的能量,而且还包含不同支LO声子之间和不同支SO声子之间相互作用贡献的附加能量。     

金属/介质薄膜中声子热辐射的空间和各向异性研究

基于理论、实验和仿真相结合的方式,着重研究了金属/介质(MD)薄膜中声子热辐射的空间特性和各向异性。声子是由于晶格振动产生的元激发,是物质的内在属性。尽管声子不易调控,但是声子与其他光学激发的耦合会产生奇异的光学现象。特别是红外到太赫兹范围内的光子与极性介质中的声子强耦合产生表面声子激元（SPhP）。SPhP具有强局域、低损耗等特点,与等离子体（plasmon polaritons）形成互补,使得深亚波长光学成为可能。为了进一步了解声子吸收的内在理论基础,首先通过黄昆方程和超晶格连续介电模型在理论上分析了声子吸收。实验上,主要以SiO₂声子作为研究对象,利用等离子体增强化学气相沉积(PECVD)方法,分别在Si/Al（150 nm）薄膜和Si衬底上制备出500 nm厚的SiO₂薄膜。基于傅里叶红外光谱仪(FTIR),在垂直入射下得到热辐射光谱,通过热辐射光谱分析,并结合由时域有限差分算法（finite-difference time-domain,FDTD）计算得出的仿真光谱图,对比了MD薄膜结构和非MD薄膜结构中声子的热辐射,发现MD薄膜结构更能够有利于声子和SPhP的激发。根据Berreman效应,纵光学波（LO）声子只在倾斜入射时产生。光谱线没有呈现洛伦兹线型,因此,虽然LO声子在垂直入射时测得的热辐射图中不辐射,但同样影响横光学波（TO）声子辐射谱的线型。另外,利用FTIR对金属（Si/Al）/介质（SiO₂薄膜）进行热辐射转角测试,对热辐射转角图分析证明,Si/Al/SiO₂薄膜中SiO₂声子遵循LST(lyddano-sachs-teller)关系,纵横声子成对出现,且两种声子的空间辐射特性不同。改变偏振,发现在S偏振和P偏振下,声子热辐射呈现不同的模式, 体现出声子的空间各向异性。并且,声子与光子耦合可以激发SPhP,反过来,SPhP可以增强声子的吸收。基于MD结构,能够激发并调控SPhP和声子辐射行为,为红外器件的实现奠定了基础。     

The Energy Mode of Multi-Frequency Phonon in the Nonradiative Transition

On the basis of Huang Kun's statistical distribution theory of multiphonon, the probability factors of nonradiative transitions and the average numbers of phonon have been calculated at 100 K for various energy modes of phonon frequency groups. The results show that the probability of nonradiative transitions for the finite temperature will increase obviously if the energy mode contains more than one phonon frequency groups of high energy. Moreover, with the increasing of transition energy the average phonon number at high energy is also tending to increase. In addition, for the lattice relaxations of moderate strength the transitions are less influenced by the choice of minimal phonon energy hω₀.     

Bi4Se3薄膜的声子结构及电声子相互作用的第一性原理研究

基于密度泛函微扰理论,运用第一性原理研究两种终结面的Bi₄Se₃薄膜的声子结构和电-声子相互作用.结果表明两种终结面的Bi₄Se₃薄膜体系都是动力学稳定的. Bi₄Se₃薄膜中插入的Bi₂双原子层与Bi₂Se₃五原子层的声子投影态密度并不完全匹配,这会阻碍部分声子的输运,降低热导,从而有利于提高材料的热电性能.另外,两种终结面的Bi₄Se₃薄膜的电-声子耦合系数都不太大（约0.278）,有利于制备基于室温工作的电子学器件.     

声子角动量与手性声子

在经典的物理学理论中,声子广泛地被认为是线极化的、不具有角动量的.最近的理论研究发现,在具有自旋声子相互作用的磁性体系(时间反演对称性破缺)中,声子可以携带非零的角动量,在零温时声子除了具有零点能以外还带有零点角动量;非零的声子角动量将会修正通过爱因斯坦-德哈斯效应测量的回磁比.在非磁性材料中,总的声子角动量为零,但是在空间反演对称性破缺的六角晶格体系中,其倒格子空间的高对称点上声子具有角动量,并具有确定的手性;三重旋转对称操作给予声子量子化的赝角动量,赝角动量的守恒将决定电子谷间散射的选择定则;此外还理论预测了谷声子霍尔效应.     

Phonon density of states in nanocrystalline<Superscript>57</Superscript>Fe

The Born-von Karman model is used to calculate phonon density of states (DOS) of nanocrystalline bcc Fe. It is found that there is an anisotropic stiffening in the interatomic force constants and hence there is shrinking in the nearest-neighbour distances in the nanophase. This leads to additional vibrational modes above the bulk phonons near the bottom of the phonon band. It is found that the high energy phonon modes of nanophase Fe are the surface modes. The calculated phonon DOS closely agree with the experimental data except a peak at 37 meV. The calculated phonon dispersion relations are also compared with those of the bulk phonons and anomalous behaviour is discussed in detail. The specific heat in nanophase enhances as compared to bulk phase at low temperatures and the calculated Debye temperature Θ_D agrees with the experimental results. It is predicted that the nanocrystalline Fe may consist of about 14 GPa pressure     

Phonon softening,chaotic motion,and order-disorder transition in Sn/Ge(111)

The phonon dynamics of the Sn/Ge(111) interface is studied using high-resolution helium atom scattering and first-principles calculations. At room temperature we observe a phonon softening at the Kmacr; point in the (sqrt[3]xsqrt[3])R30 degrees phase, associated with the stabilization of a (3x3) phase at low temperature. That phonon band is split into three branches in the (3x3) phase. We analyze the character of these phonons and find out that the low- and room-temperature modes are connected via a chaotic motion of the Sn atoms. The system is shown to present an order-disorder transition.     

利用同位素掺杂与分形结构调控石墨烯热导率

本研究采用非平衡分子动力学方法对用Rectangle Carpet(RC)和Sierpinski Carpet(SC)分形结构布局的同位素掺杂石墨烯的热导率进行系统研究.研究表明,RC和SC结构的热导率均随分形数(m)的增加先减小后略微升高,且SC结构的热导率要低于RC结构的热导率.同时,我们通过计算声子谱、声子群速度...     

Phonon spectroscopy measurements at amorphous films

Phonon spectroscopy measurements were used to examine the scattering of high frequency phonons (300 GHz-1 THz) in amorphous materials. The experiments were done with the use of time and frequency resolved measurements of the phonon transmission behaviour through amorphous single films of different thicknesses. The typical film thicknesses were of the order of 10 nm. In contrast to the pure amorphous semiconductors Si and Ge our experiments show inelastic phonon scattering processes in the case of SiO₂ and SiH. This inelastic phonon scattering also occurs when the pure semiconductors Si and Ge are prepared in an O₂ or H₂ atmosphere, but is missing when the preparation process is done in an N₂ atmosphere. In films of the pure semiconductors a-Si and a-Ge we only found evidence to elastic scattering processes. In further experiments at heated a-SiH samples we could examine the atomical bonded hydrogen to be the center of the inelastic phonon scattering.The measurements and investigations described in this work were done in time of preparing a thesis at: Physikalisches Institut Teil 1, Universität Stuttgart, Pfaffenwaldring 57, D-70569 Stuttgart, Germany     

表面磁极化子的光学声子平均数

采用Tokuda改进的线性组合算符、Lagrange乘子和变分法,讨论了强、弱耦合表面磁极化子的性质。计算了极化子的基态能量和光学声子平均数。以AgCl和ZnS晶体为例进行了数值计算。讨论了表面磁极化子振 动频率、基态能量和光学声子平均数与磁场B和拉格朗日乘子u的关系。     

Phonon images of crystals

Using the pair of coupled Boltzmann kinetic equations for 2D electron gas and bulk acoustic phonons we derive the explicit formula for the phonon drag voltage induced by a pulsed phonon beam. A point source producing very short bursts of monoenergetic phonons is considered. The time integrated signal of the phonon drag voltage is calculated numerically for 2D electron gas lying in a {001} plane. For the raster scanned source of phonons the pattern of induced voltage is obtained and compared to the suitable experimental pattern and to the calculated quasimomentum focusing image. For several phonon propagation directions the dependency of induced voltage on the phonon energy is studied and compared with the experimental results. The ratio of the strength of piezo-electric coupling to the deformation potential constant and the localization length of 2D electrons are fitted.     

石墨烯的声子热学性质研究

声子是石墨烯导热过程中的主要载体,而声子的弛豫时间又是其中最基本、最重要的物理量.本文采用简正模式分解法研究了石墨烯声子的弛豫时间,并且借此分析了不同声子在导热过程中的贡献.该方法通过平衡分子动力学模拟实现,首先通过模拟得到单个声子的能量自相关函数衰减曲线,并进一步采用拟合和积分两种方法得到单个声子的弛豫时间.然后,研究了弛豫时间与波矢、频率和温度的关系.结果发现,弛豫时间随波矢的变化与对应的色散关系相近,弛豫时间与频率和温度的关系符合理论模型:1/τ=νnTm,其中声学支的n为1.56,而光学支结果较为发散,指数m对于不同声子支结果略有不同.最后,还研究了不同频率声子对导热的贡献,发现低频声子在态密度上占有绝对优势,并且其弛豫时间整体高于高频声子,所以低频声子对导热的贡献占据主导地位.     

High Phonon Frequency Approximation in the Calculation of Phonon Drag Magnetothermopower

At high magnetic fields and low temperatures the phonon drag magnetothermopower is dominated by phonons with energies much greater than k_BT. This fact is used to develop an approximate formula which can be evaluated in a few percent of the time required by the rigorous result. We show that the predominant contribution to the magnetothermopower comes from the transition process in which both the initial Landau level and the final Landau level have the same quantum number n = n'= n_f where nf distinguishes the level nearest to the Fermi energy. A double summation over n and n'can therefore be neglected. In the temperature range of 1.275 K to 5.005 K, all the HPFA results agree with the experimental data and the rigorous theoretical results qualitatively. At T = 2.495 and 2.937 K, the HPFA results arein fair quantitative accordance with the experimental data and the rigorous theoretical results.     

Rashba自旋-轨道相互作用影响下量子盘中强耦合磁极化子性质的研究

本文基于Lee-Low-Pines幺正变换法,采用Tokuda改进的线性组合算符法研究了Rashba自旋-轨道相互作用效应下量子盘中强耦合磁极化子的性质.结果表明,磁极化子的相互作用能Eint的取值随量子盘横向受限强度ω0、外磁场的回旋频率ωc、电子-LO声子耦合强度α和量子盘厚度L的变化均与磁极化子的状态性质密切相关;磁极化子的平均声子数N随ωc,ω0和α的增加而增大,随L的增加而振荡减小;在Rashba自旋-轨道相互作用效应影响下磁极化子的有效质量将劈裂为m*+,m*-两种,它们随ωc,ω0和α的增加而增大,随L的增加而振荡减小;在研究量子盘中磁极化子问题时,电子-LO声子耦合和Rashba自旋-轨道相互作用效应的影响不可忽略,但Rashba自旋-轨道相互作用和极化子效应对磁极化子的影响只有在电子运动的速率较慢时显著.     

弱耦合多原子半无限晶体中磁极化子的激发能量

近年来国内外对多原子极性晶体中磁极化子性质的研究十分活跃,Zorkani等采用变分法计算了束缚磁极化子的基态能量,Kandemir等采用束缚朗道态讨论了二维大磁极化子的基态和第一激发态能量,国内一些学者采用微扰法和新颖算符法讨论了多原子极性晶体中表面和体磁极化子的性质。采用线性组合算符和幺正变换,研究磁场中多原子半无限极性晶体中电子和光学声子弱耦合相互作用所产生的极化子的第一激发态能量及平均声子数。结果表明:当电子无限接近晶体表面时,磁极化子的基态能量仅为Landau能量;第一激发态能量为Landau基态能量的2倍;平均声子数等于各支与电子耦合的体光学声子数和表面光学声子数之和。而当电子处于晶体深处时,磁极化子的基态能量却为Landau基态能量与各支体光学声子以及表面光学声子分别耦合的能量之和;第一激发态能量仍为Landau基态能量的2倍;平均声子数等于各支与电子耦合的体光学声子数和与所处深度有关的各支体光学声子数之和,而与各支表面光学声子无关。     

Interface Optical Phonon Modes and Frohlich Electron-Phonon Interaction Hamiltonian in a Multi-shell Spherical Nanoheterosystem

Under dielectric continuum approximation, interface optical (IO) phonon modes and the Frohlich electron-IO phonon interaction Hamiltonian in a multi-shell spherical nanoheterosystem were derived and studied. Numericalcalculations on three-layer and four-layer CdS/HgS spherical nanoheterosystems have been performed. Results revealthat there are four IO phonon modes for the three-layer system and six IO phonon modes for the four-layer system.On each interface, there are two IO phonon modes, the frequency of one is between WTO,CdS and WLO,CdS, and that ofthe other is between WTO,HgS and WLO,HgS. With the increasing of quantum number l, the frequency of each IO modeapproaches one of the two frequency values of the single CdS/HgS heterostructure, and the potential for each IO modeis more and more localized at a certain interface, furthermore, the coupling between the electron-lO phonons becomes weaker.     

Phonon anharmonicities in graphite and graphene

We determine from first principles the finite-temperature properties-linewidths, line shifts, and lifetimes-of the key vibrational modes that dominate inelastic losses in graphitic materials. In graphite, the phonon linewidth of the Raman-active E(2g) mode is found to decrease with temperature; such anomalous behavior is driven entirely by electron-phonon interactions, and does not appear in the nearly degenerate infrared-active E(1u) mode. In graphene, the phonon anharmonic lifetimes and decay channels of the A(1)' mode at K dominate over E(2g) at Gamma and couple strongly with acoustic phonons, highlighting how ballistic transport in carbon-based interconnects requires careful engineering of phonon decays and thermalization.     

Phonon dispersion of quasi-freestanding graphene on Pt(111)

High-resolution electron energy loss spectroscopy has been used to probe phonon dispersion in quasi-freestanding graphene epitaxially grown on Pt(111). Loss spectra clearly show different dispersing features related to both acoustic and optical phonons. The present results have been compared with graphene systems which strongly interact with the substrate, i.e. the nearly-flat monolayer graphene (MLG)/Ni(111) and the corrugated MLG/Ru(0001). We found that the phonon dispersion of graphene/Pt(111) reproduces well the behavior of pristine graphite. This could be taken as an indication of the negligible interaction between the graphene sheet and the underlying Pt substrate. The softening of out-of-plane modes observed for interacting graphene/metal interfaces does not occur for the nearly-free-standing graphene/Pt(111).     

强耦合半无限极性晶体中磁极化子的激发能量

采用线性组合算符和幺正变换,利用变分法计算了多原子半无限极性晶体中由电子和光学声子强耦合相互作用所产生的磁极化子的第一激发能量及平均声子数,并通过适当的数值计算图示了它们与磁场的关系。结果表明:在不同的磁场条件下,电子无限接近晶体表面和电子处于晶体深处时,磁极化子的第一激发能量和平均声子数都有所不同。     

强耦合表面极化子的激发能量

采用线性组合算符方法及幺正变换方法研究了电子与表面光学(SO)声子和体纵光学(LO)声子均为强耦合的表面极化子的激发态性质.计算了体系的有效哈密顿量、振动频率和体系由基态向第一激发态跃迁所需的激发能量.