声子和温度对球型量子点中极化子性质的影响

采用求解能量本征方程、幺正变换及变分相结合的方法,研究声子和温度对球型量子点中极化子性质的影响。数值计算表明,声子效应导致极化子的基态能量低于电子能量,且极化子基态能量随电子—声子耦合强度的增大而降低。数值计算还表明,温度较低时,声子不会被激发,极化子的基态能量不随温度而变;温度较高时,声子会被激发,导致极化子能量随温度升高而增大。     

声子和温度对球型量子点中极化子性质的影响

采用求解能量本征方程、幺正变换及变分相结合的方法,研究声子和温度对球型量子点中极化子性质的影响.数值计算表明,声子效应导致极化子的基态能量低于电子能量,且极化子基态能量随电子-声子耦合强度的增大而降低.数值计算还表明,当温度较低,使得电子热运动能量小于声子能量时,声子不会被激发,极化子的基态能量不随温度的变化而变化;在温度较高,使得电子热运动能量大于声子能量时,电子和晶格热运动加剧,更多的声子被激发.极化子的基态能量随温度的升高而增大.     

Measurements of the low temperature heat capacity of niobium in the superconducting mixed state

Low temperature measurements of the heat capacity of niobium in the mixed state obtained at constant magnetic induction are presented, and are compared with the heat capacity expected form electronic excitations bound to the cores of individual flux lines. The formation of the intermediate mixed state is shown to have a pronounced influence on measurements at elevated temperatures and complicates comparison with theory at low temperatures. Our measurements are qualitatively consistent with the reduction in core size with decreasing temperature recently predicted by Kramer and Pesch.     

Electronic heat capacity in disordered graphene systems

We analyzed the electronic heat capacity of graphene systems in the presence of disorder. We consider the case of strong scatterers, working in the unitary limit. The temperature dependence of the electronic heat capacity is analyzed. Close to the clean limit we obtained the quadratic temperature dependence, corrected with a temperature and disorder dependent factor which slightly enhance the heat capacity. At very low temperatures, and in the presence of disorder, we obtained a linear temperature dependence of the electronic heat capacity. We also analyzed the temperature dependence of the electronic heat capacity in the case of extrinsic graphene.     

银纳米团簇负热容现象的分子动力学模拟

采用分子动力学方法和嵌入原子法(EAM)多体势函数,模拟研究了银纳米团簇在不同温度直到熔化过程中的结构变化,得到了体系能量和热容量随温度的变化关系.结果显示:银纳米团簇在临近熔点附近出现了负热容现象.研究了弛豫后银纳米团簇的稳态结构变化及其在不同时刻结构的演变过程.结果表明:产生负热容现象的主要原因是纳米团簇在熔点附近,结构发生了巨大的变化,形成由{111}和{100}面围成的结构十分稳定和能量更低的多面体.     

A molecular dynamics study on the role of attractive and repulsive forces in excess heat capacity at constant volume of dense fluids

The curves of experimental heat capacity against density show a minimum around and below the critical temperature (Tc), but at higher temperatures, this minimum is not observed. In this study, the role of attractive and repulsive forces on excess heat capacity of Lennard–Jones (LJ) dense fluids has been investigated using a molecular dynamics simulation technique. LJ potential is divided into attractive and repulsive parts. From the molecular dynamics calculations, potential energy and heat capacities have been obtained for Argon at temperatures of 100–500?K. The repulsive forces play the main role in causing the heat capacities at temperatures greater than critical point. Around and below the critical temperature, the role of repulsion is dominant at high densities, but attraction has the main role at low densities, consequently at middle densities, a minimum is formed.     

Dispersion Theory of Polaron in a Parabolic Quantum Dot at Finite Temperatures

By using the dispersion theory instead of the Fröhlich Hamiltonian, the polaron energy in a quantum dot with a parabolic confinement potential is investigated at finite temperatures. It is found that the self-trapping energy of the polaron decreases with the increasing temperature, and the temperature effect is more obvious in quantum dots with weaker confinement.     

Electrical conductivity and complex impedance analysis of 20% Ti-doped La0.7Sr0.3MnO3 perovskite

The electrical conductance of 20% Ti-doped La_0.7Sr_0.3MnO₃ (LSMO) was measured using admittance spectroscopy over a wide temperature and frequency ranges. The impedance plane plot shows semicircle arcs at different temperatures and an electrical equivalent circuit has been proposed to explain the impedance results. Activation energy inferred from conductance spectrum matches very well with the value estimated from relaxation time indicating that relaxation process and conductivity have the same origin. The electrical conductance of La_0.7Sr_0.3Mn_0.8Ti_0.2O₃ is found to be dependent on temperature and frequency. Also, the electronic conduction appears to be dominated by thermally activated hopping of small polaron (SPH) at high temperatures and by variable range hopping (VRH) at low temperatures.     

温度对抛物量子阱中极化子能量的影响

采用线性组合算符法和幺正变换法研究温度对抛物型量子阱中极化子基态能和基态结合能的影响. 通过理论推导得到极化子基态能和基态结合能的表达式. 结合量子统计力学中平均声子数的表达式, 得到极化子基态能量和基态结合能与温度的函数关系. 在不同温度下, 分别讨论了极化子基态能量和基态结合能与电子-声子耦合强度和阱宽的关系, 阱深取不同值时讨论了极化子基态能和基态结合能随温度的变化规律. 计算结果表明, 极化子的基态能量和基态结合能都是温度的递增函数.     

铝热力学特性的晶格动力学研究

在准谐近似下,利用准谐德拜模型通过亥母霍兹自由能构造出了铝在低于熔点温度范围内的物态方程和热力学特性。研究表明,在广泛的温度和压强范围内,铝的体积弹性模量和对应体积与有效的实验值一致,且其静态物态方程以及不同温度和压强下的热容量、熵、热膨胀系数等热力学特性也与有效的实验结果符合的很好。     

Low temperature heat capacity and magnetic study of the Al80Mn20 icosahedral alloy

Low temperature heat capacity and magnetization measurements are reported for the Al₈₀Mn₂₀ alloy in the quasicrystalline icosahedral phase. The heat capacity, which was measured for temperatures ranging from 0.5 to 5.0 K and magnetic fields up to 11.7 kOe, shows a broad magnetic contribution around 1.0 K. The linear electronic contribution does not indicate an anomalously high density-of-states at the Fermi energy as predicted theoretically for quasicrystalline systems. The d.c. magnetization, which was measured from 2.0 to 300 K and with magnetic fields up to 50 kOe, indicates an effective number of one 11 μ_B localized magnetic moment for approximately every 100 Mn atoms. The low field susceptibility follows the Curie-Weiss law for temperatures ≧ 10 K, while a spin-glass-like ordering is observed at low temperatures.     

非对称量子点中弱耦合极化子的相互作用能

采用改进的线性组合算符和幺正变换方法,研究非对称量子点中弱耦合极化子的性质.导出了非对称量子点中弱耦合极化子的振动频率和相互作用能随量子点的横向和纵向有效受限长度和电子-声子耦合强度的变化关系.数值计算结果表明:非对称量子点中弱耦合极化子的振动频率和相互作用能随量子点的横向和纵向有效受限长度的减小而迅速增大,表现出奇特的量子尺寸效应.     

Temperature Effects of Electric Field on the First Excited State of Strong Coupling Polaron in a CsI Quantum Pseudodot

Employing variational method of Pekar type(VMPT), this paper investigates the first-excited state energy(FESE), excitation energy and transition frequency of the strongly-coupled polaron in the Cs I quantum pseudodot(QPD)with electric field. The temperature effects on the strong-coupling polaron in electric field are calculated by using the quantum statistical theory(QST). The results from the present investigation show that the FESE, excitation energy and transition frequency increase(decrease) firstly and then at lower(higher) temperature regions. They are decreasing functions of the electric field strength.     

量子点中束缚极化子性质的温度依赖性

采用线性组合算符和幺正变换方法研究抛物量子点中弱耦合束缚极化子性质的温度依赖性,导出了弱耦合束缚极化子的振动频率、基态能量和声子平均数随温度的变化关系。取ZnS晶体为例进行数值计算,结果表明:量子点中弱耦合束缚极化子的振动频率、基态能量和声子平均数随温度的升高而增大。     

Temperature dependences of the electron-phonon coupling, electron heat capacity and thermal conductivity in Ni under femtosecond laser irradiation

The electron temperature dependences of the electron-phonon coupling factor, electron heat capacity and thermal conductivity are investigated for Ni in a range of temperatures typically realized in femtosecond laser material processing applications, from room temperature up to temperatures of the order of 10⁴ K. The analysis is based on the electronic density of states obtained through the electronic structure calculations. Thermal excitation of d band electrons is found to result in a significant decrease in the strength of the electron-phonon coupling, as well as large deviations of the electron heat capacity and the electron thermal conductivity from the commonly used linear temperature dependences on the electron temperature. Results of the simulations performed with the two-temperature model demonstrate that the temperature dependence of the thermophysical parameters accounting for the thermal excitation of d band electrons leads to higher maximum lattice and electron temperatures achieved at the surface of an irradiated Ni target and brings the threshold fluences for surface melting closer to the experimentally measured values as compared to the predictions obtained with commonly used approximations of the thermophysical parameters.     

高温高压下碳化钨晶体的结构、力学、电子、光学以及热力学性能的第一性原理计算

本文利用密度泛函理论中的广义梯度近似对碳化钨晶体的三种结构(碳化钨相、闪锌矿相以及纤锌矿相)进行了优化,得到能量最低的稳定构型,并在此基础上计算了它的力学、电子、光学和高温高压下的热力学性质.研究表明:在0～300 GPa压力范围内,碳化钨相具有最高的稳定性.同时,高压下碳化钨相的弹性常数满足Born-Huang准则,且0 GPa和300 GPa下的声子色散没有虚频,证明了高压下碳化钨相的静力学稳定性和动力学稳定性.电子性质表明了碳化钨的金属性.光学性质表明碳化钨在高能区很难吸收光.热力学性质的研究表明:体积比V/V_0对压强的变化更敏感;高温时C_V曲线近似一条直线;给定压强下热膨胀系数α在600 K温度以上增长非常缓慢;压强对德拜温度Θ_D的影响较大;在低压下格林艾森系数γ的变化较大.     

Energy levels of the Fröhlich polaron in a spherical quantum dot

The one-phonon variational state is suitably applied to describe the ground state and excited states of the Fröhlich polaron bound to a quantum dot. A general analytical expression for the electronic energy spectra and the polaron binding energy for different electronic subband bound states in a quantum dot is presented and discussed with reference to the parameters of a real solid.     

Quantum vibrational partition function in the non-extensive Tsallis framework

The quantum vibrational partition function has been obtained in the Tsallis statistics framework for the entropic index, q, between 1 and 2. The effect of non-extensivity on the population of states and thermodynamic properties have been studied and compared with their corresponding values obtained in the Boltzmann-Gibbs (BG) statistics. Our results show that the non-extensive partition function of harmonic oscillator at any temperature is larger than its corresponding values for an extensive system and that their differences increase with temperature and entropic index. Also, the number of accessible states increases with q but, compared to the BG statistics, the occupation number decreases for low energy levels while the population of the higher energy levels increases. The internal energy and heat capacity have also been obtained for the non-extensive harmonic oscillator system. Results indicate that the heat capacity is greater than its corresponding value in the extensive (BG) system at low temperatures but that this trend is reversed at higher temperatures.     

Coherent state polarons in quantum wells

We investigate the polaronic effects of an electron confined in a quantum well, which we describe through its algebraic properties using su(1,1), taking into account the electron-bulk longitudinal-optical phonon interaction. We construct the variational wave function as the direct product of an electronic part and a part describing coherent phonons generated by the Low–Lee–Pines transformation from the vacuum state. We use two explicit forms of coherent states, Perelomov and Barut-Girardello states, to represent the electronic part in the quantum well spectrum. Our results show that in a coherent state basis for electrons the basic polaron parameters such as the energy gap shift and effective mass are further enhanced compared to those obtained with the conventional sinusoidal form of the basis. The difference between the two types of quantum well coherent states appears in polaronic interactions in quantum wells. We extend the calculations in order to estimate polaron lifetimes for a variety of different material systems.     

Aln(n=13–32)团簇熔化行为的分子动力学模拟研究

基于半经验的Gupta原子间多体相互作用势, 采用分子动力学方法并结合模拟退火及淬火技术, 系统研究了小尺寸铝团簇Al_n (n=13–32)的熔化行为. 模拟结果表明: 除个别尺寸(Al₁₃ 和Al₁₉) 外, 团簇熔化过程比热曲线普遍呈现杂乱无规(无明显单峰)现象, 这与实验观测小Al团簇比热普遍无规的结果完全一致. 通过分析不同温度点上团簇淬火构型的势能分布图给出了小Al团簇比热呈现无规或有规现象的成因. 对于比热无规团簇, 可以利用原子等价指数判断给出团簇熔点, 所得团簇熔点随团簇尺寸的变化趋势与实验观测结果完全一致. 关键词： Gupta势 团簇 分子动力学 熔化