激发态过程的多体理论方法

描述多电子体系的绝大部分参量可实验测量,如吸收光谱、发光光谱和激子效应等,都涉及电子激发态的正确描述。密度泛函理论(DFT)框架内的局域密度近似(LDA)作为第一性原理基态理论,即基于Kohn-Sham方程的解,是研究多粒子体系基态性质非常有力的工具。然而,体系激发态的第一性原理理论及其计算要比基态的理论计算复杂得多。关键问题在于描写基态和激发态时,粒子间的交换关联相互作用并不相同,而对于非均匀相互作用多粒子体系的交换关联能至今仍不清楚。不过,近年来关于激发态问题的研究,先后发展了许多描述电子激发态的理论,最重要的是基于准粒子概念和Green函数方程的多体微扰理论和含时间密度泛函理论(TDDFT)以及与此相关的描述电子-空穴相互作用的Bethe-Salpeter方程在凝聚态物理问题中的应用。其中最关键的物理量是粒子的自能算符Σ,它描述Hartree近似之外的交换和关联效应。虽然这些理论不可避免地也要引入某些近似,如对于Σ的一个好的近似就是Hedin的GW近似方法。对许多实际凝聚态体系的计算机模拟结果表明,GW近似是描述激发态问题相当成功的理论方法。将Hartree-Fock(HF)理论与LDA相结合,但采用非局域屏蔽交换代替HF方法中的局域非屏蔽交换相互作用,建立广义的KS方程(GKS),得到所谓屏蔽交换局域密度近似(sX-LDA)方法。我们在平面波自洽场方法PWscf程序包的基础上,发展了PW scf-sX-LDA方法,也是处理激发态问题及材料设计的有效方法。将评述激发态过程多体理论各种方法的发展和意义,讨论这些多体理论方法之间的联系和差异,并在此基础上介绍它们在解决半导体带带跃迁(或带隙偏小问题)、半导体及其微结构中的激子效应等重要领域的应用和成果。     

EAST等离子体电子温度涨落特征的初步实验研究

在EAST上使用相关电子回旋辐射(CECE)诊断系统观测到不同等离子体参数下的电子温度涨落特征,介绍了欧姆放电、L模放电及无ELM的H模放电的三种现象。在欧姆密度爬升等离子体中,电子温度涨落与电子密度之间表现出很强的相关性,即存在电子温度涨落处于较高水平的电子密度的窗口。初步分析表明,电子温度涨落变化是电子密度梯度和电子温度梯度共同影响的结果。不同辅助加热下的L模等离子体中,电子温度涨落的频谱表现出不同的行为。由于电子回旋共振加热(ECRH)的功率有限,其对电子温度的改变很小,而中性束注入(NBI)有较高的注入功率,能够明显提升电子温度,加热方式及加热功率大小引起的电子温度变化与电子温度涨落变化相关。在没有边缘局域模(ELM)的H模期间,可以观测到频率为18kHz的准相干模,其存在于归一化半径ρ=0.71～0.87较宽的径向范围内。     

海森堡XYZ自旋链系统的热纠缠与局域量子不确定性研究

研究了热平衡温度,自旋交换相互作用,Dzyaloshinskii-Moriya(DM)相互作用及外加非一致性磁场对两比特海森堡XYZ自旋链量子系统的热纠缠与局域量子不确定度的影响,对比分析了并发度量子纠缠与局域量子不确定度描述自旋链系统量子关联的差别.结果表明自旋链系统的量子纠缠在热平衡温度,DM相互作用及外加磁场的非一致性参数的变化情况下均会出现纠缠突然死亡的再生现象,而自旋链系统的局域量子不确定度随着这些参数呈连续变化现象.并且,自旋交换相互作用,DM相互作用及外加横向磁场作用强度较小时,他们的变化对自旋链系统的量子纠缠与局域量子不确定度的影响有着明显的差别.     

铁磁/超导/铁磁异质结中的态密度谱和局域磁矩

通过自洽求解Bogoliubov-de Gennes(BdG)方程研究不同交换场下铁磁和超导之间的相互作用.我们发现超导体内的自旋单态能够穿透进入铁磁体并能在铁磁体内产生一个"子能隙".不同自旋的"子能隙"随着铁磁交换场的增加会在能谱中发生相对移动,形成各种不同结构的态密度.另外,铁磁体的反邻近效应能够在超导区域引起一个局域磁矩.该磁矩会随着铁磁交换场的增加由负变正,这与界面附近超导和铁磁之间的相互竞争有关.     

密度泛函理论研究氧空位对HfO2晶格结构和电学特性影响?

HfO2因高k值、热稳定性良好和相对Si导带偏移良好等特点,作为电荷俘获型存储器栅介质材料得到了广泛研究。为了明确高k俘获层提高CTM电荷俘获效率的原因,运用基于密度泛函理论的第一性原理计算,研究了氧空位引起HfO2的晶格变化及其影响计算结果显示优化后氧空位最近邻氧原子间距明显减小,次近邻O与Hf间距变化稍小。优化后氧空位明显改变局部晶格,而对较远晶格影响逐渐减弱,即引起了局部晶格变化深能级和导带电子态密度主要是Hf原子贡献,而价带则是O原子贡献。优化后各元素局部电子态密度和总电子态密度都明显大于未优化体系,局部电子态密度之和比总电子态密度小。优化后俘获电荷主要在氧空位周围和相邻氧原子上,而未优化时电荷遍布整个体系。优化后缺陷体系电荷局域能增大,电荷量增加时未优化体系电荷局域能明显减小,即晶格变化无饱和特性对电荷局域影响大。说明晶格变化对电荷的俘获能力较强,有利于改善存储器特性。     

非局域非线性介质中空间暗孤子的理论和实验研究

对非局域非线性介质中的空间暗孤子进行了研究.理论上运用牛顿迭代法求解非局域非线性薛定谔方程,得到了不同传播常数下的非局域空间暗孤子的数值解,发现在任何非局域程度以及任何传播常数条件下,都存在暗孤子的解,而且孤子的束宽与非局域程度存在一定的关系.实验上,在染料溶液中观测到了空间暗孤子在非局域非线性介质中的形成.利用输入功率所引起的非线性效应强度的变化,分析了背景光波形对暗孤子的影响,数值模拟结果与实验结果相符合. 关键词： 非局域非线性 空间暗孤子     

高压诱致的苯胺绿聚合物极化子猝灭

利用改进的Ginder-Epstein模型,研究了高压下苯胺绿聚合物的空穴极化子态。发现高压下极化子晶格畸变被削弱直至消失,而格点电子密度由局域分布趋于整链均摊。极化子激发能随体系受压而降低,最终导致载流子的相对浓度上升了12个数量级,聚合物由半导体转变成为金属型导体,理论临界压强为13.76GPa。达到此压强后,体系只存在价带顶到导带底的电子跃迁,其光吸收峰为0.5eV,可以作为压强达到饱和值的光谱学证据。     

无序效应对1T-TaS_2材料中Mott绝缘相的影响

电子强关联效应使得过渡金属硫化物1T-TaS_2在低温时为Mott绝缘体,而层间堆叠错位及杂质又会引入相当强的无序效应.利用统计动力学平均场理论数值方法研究了无序效应对Mott绝缘相的影响,发现非对角跃迁无序和对角无序效应均不会引起从绝缘体到金属的相变.杂质引入的对角无序达到一定强度后Mott能隙会完全闭合,而堆叠错位引入的非对角跃迁无序不论多强都无法关闭Mott能隙.在半满情况,非对角无序会导致上下Hubard带对称地分别出现一个奇异态,而通过晶格尺寸标度研究证明了这种反常的电子态仍然是Anderson局域态.     

有机固体中载流子陷阱的表征

有机固体包括有机分子晶体、非晶态有机固体、有机高聚物等.在有机固体中保持单个分子的特性,如吸收光谱;分子间的范德瓦耳斯相互作用能比较小,即使是单晶体,也容易产生结构欠序和杂质、晶界等缺陷.这些缺陷使电子价带与导带间的禁区中出现局域能级,导带的载流子(电子)或价带的载流子(空穴)会被局域于这些杂质或缺陷的附近,出现电荷存储现象,影响稳态和瞬态电导下的载流子输运,导致暗导的非欧姆性、载流子迁移率的下降、光导衰减时间大于光激发载流子的寿命等.多年来,这些一直被固体的电导和光导研究者所重视[1-6],并称这些局域能级为陷阱.…     

激光烧蚀CH薄膜特性

报道了神光Ⅱ装置上激光膜相互作用的实验,实验利用能量计和光电管测量激光与CH薄膜作用前后的能量和时间波形的变化。结果表明:激光对CH薄膜透过率由作用产生的激光等离子体电子密度决定;功率密度为1.01014 W/cm2的激光与CH薄膜作用下,入射激光能量脉冲前沿与薄膜作用产生激光等离子体;在200 ps时,激光等离子体电子密度稀疏到临界密度以下,激光开始透过等离子体;在700 ps后,等离子体密度远低于临界密度,激光完全透过激光等离子体。     

The role of different linear and non-linear channels of relaxation in scintillator non-proportionality

The non-proportional dependence of a scintillator's light yield on primary particle energy is believed to be influenced crucially by the interplay of non-linear kinetic terms in the radiative and non-radiative decay of excitations versus locally deposited excitation density. A calculation of energy deposition, −dE/dx, along the electron track for NaI is presented for an energy range from several electron-volt to 1 MeV. Such results can be used to specify an initial excitation distribution, if diffusion is neglected. An exactly solvable two-channel (exciton and hole(electron)) model containing 1st and 2nd order kinetic terms is constructed and used to illustrate important features seen in non-proportional light-yield curves, including a dependence on pulse shaping (detection gate width).     

An approximate exchange-correlation hole density as a functional of the natural orbitals

The Fermi and Coulomb holes that can be used to describe the physics of electron correlation are calculated and analysed for a number of typical cases, ranging from prototype dynamical correlation to purely nondynamical correlation. Their behaviour as a function of the position of the reference electron and of the nuclear positions is exhibited. The notion that the hole can be written as the square of a hole amplitude, which is exactly true for the exchange hole, is generalized to the total holes, including the correlation part. An Ansatz is made for an approximate yet accurate expression for the hole amplitude in terms of the natural orbitals. employing the local (at the reference position) values of the natural orbitals and the density. This expression for the hole amplitude leads to an approximate two-electron density matrix that: (a) obeys correct permutation symmetry in the electron coordinates; (b) integrates to the exact one-matrix; and (c) yields exact correlation energies in the limiting cases of predominant dynamical correlation (high Z two-electron ions) and pure nondynamical correlation (dissociated H₂).     

晶格振动对激子运动的影响

在本文中用Haga研究极化子时提出的微扰法讨论晶格振动对激子运动的影响。把作者过去的工作推广到电子和空穴质量不相等的普遍情形。在忽略反冲效应中不同波矢的声子之间的相互作用时,导出了激子的基态能量、有效质量、约化质量和内部势能。指出:激子的有效质量和电子、空穴与声子的相互作用有关;激子的约化质量不仅和电子、空穴与声子的相互作用有关,而且还和电子空穴质量比有关;激子形成自陷态的条件并非由电子、空穴与声子相互作用的大小,而是由电子、空穴质量比决定。形成激子自陷的条件是电子、空穴质量比0.261<μ_e/μ_h<3.83。在μ_e/μ_h<0.261或μ_e/μ_h>3.83的情形,激子极化晶体中并不形成自陷态。 关键词：     

Thermodynamical quantities around a RNAdS black hole

The entropy density, energy density, pressure and equation of state around the RNAdS black hole are calculated in the WKB approximation on the Teukolsky-type master equation. The appearance of spin-dependent terms is demonstrated. The existence of these terms shows that the black hole radiation is not exactly thermal radiation and the black hole entropy is not strictly proportional to the area of the event horizon.     

Surface properties of electron-hole droplets in semiconductors

The leading gradient terms in the kinetic energy densities of the electrons and holes in Ge and Si type semiconductors are calculated including band structure effects. Band structure effects are found to increase these gradient terms substantially over those for isotropic bands. The surface properties of electron—hole drops in Ge are studied using these gradient terms with several local energy densities, and band structure effects in the gradient terms are shown to increase the surface thickness, surface energy and dipole barrier over isotropic band results. The difference in the chemical potentials of the electrons and holes obtained from these approximate energy functionals indicates that the drop becomes positively charged, which is opposite in sign to that proposed recently by Rice.     

计算金属原子半径和动函数的新方法

提出了一种新的金属准原子模型，以及原子有效价电子数和等价轨道半径等概念。并用该模型和上述概念来研究和处理金属问题。得到：只要已知金属原子核外电子排布规律，给出金属原子的主量子数和价电子总数，就可对所研究的金属原子有效核电荷数、原子半径、金属自由电子密度、费密能和功函数等参量进行有效的定量计算。按照该理论给出的方法和公式，经对６８种金属原子的半径和功函数，以及１７种金属自由电子密度分别进行了计算，并将所得的计算值与相应的实验值进行比较，结果前两者与实验是符合的，后者也比自由电子模型更接近于实际。事实表明，本文提出的模型和方法是符合金属实际的，在应用上可能是有意义的。     

Exact saturation and degeneracy of isospin bounds and zeros trajectories in pion-nucleon scattering: D. B. Ion. Joint Institute for Nuclear Research,Dubna, Moscow,P. O. Box 79, U.S.S.R.

By exploiting the analogy between the classical equation of heat conduction and the Bloch equation, the canonical density matrix is calculated exactly for noninteracting electrons in a finite step model of a metal surface. This result is then used to calculate the spatial variation of the electron density ?(z) as a function of distance z from the planar metal surface. In particular an expansion in inverse powers of $\text{V}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$ and V, V being the step height, is derived. The low-order terms are used to compute the electron density at the surface of Al metal: There is good agreement with a full numerical evaluation. Finally, in the limit $\text{V}\text{E}{}_{\mathrm{f}}\text{→ ∞}$, E_f being the Fermi energy, the change in the shape and size of the exchange (Fermi) hole surrounding an electron is studied as the electron moves into the vicinity of a metal surface. The anisotropy of the Fermi hole is large and the implications for one-body potential theory are briefly discussed.     

Relaxation time for a charge carrier due to its scattering from other charge carriers in superlattices

A calculation of relaxation time for (i) electron–electron scattering in a modulation-doped superlattice of type-I and (ii) electron–electron, hole–hole and electron–hole scattering processes in a compositional superlattice of type-II has been performed, using Fermi's golden rule. As compared to a two-dimensional electron gas system, both intralayer and interlayer interactions, between charge carriers in a superlattice, contribute to relaxation time. It is found that scattering processes at all possible value of momentum transfer contribute to relaxation time, for a given value of temperature and carrier density. We further find interlayer interactions in a superlattice make a significant contribution to relaxation time. Relaxation time is found to decrease on increasing temperature, carrier density and single particle energy, in a superlattice. The computed relaxation time for an electron (hole) in a superlattice enhances on increasing the width of layer consisting of electrons (holes). The electron–hole (hole–electron) scattering process in a type-II superlattice yields maximum contribution to the relaxation time when a hole layer lies exactly in between two consecutive electron layers.     

Bipolaronic excitations of interacting electron(hole) gas in one-dimensional lattice model

By developing a diagonalization scheme we observe that the dynamics of interacting electrons or holes locally coupled to dispersionless phonon mode in one-dimensional lattice can be mapped into that of paired electron or hole states (bipolaronic states), which then gives a physically appealing picture of excitation modes of the interacting electron or hole gas. As a result, the bipolaronic model of the interacting electron or hole gas, obtained from Holstein–Hubbard Hamiltonian in one-dimensional lattice, exhibits normalization of the hopping terms and leads to a reduced effective mass of the bipolaron, which essentially gives support to the bipolaronic theory of high T_c superconductivity.