磁场方向调制的InAs量子点分子量子比特

在有效质量近似条件下研究了由两个垂直耦合自组织InAs量子点组成的双电子量子点分子的电子结构，在此基础上利用系统的总自旋提出了一种磁场方向调制的量子比特方案.电子的相关效应可以导致系统的总自旋在0和1之间转换，值得注意的是，通过调节外部磁场的方向来实现这种转换，而不是像以往那样通过改变外部磁场的大小.结果支持利用系统的总自旋作为磁场方向调制的量子比特的可能性，而且因为高质量的垂直耦合量子点分子的制作工艺已经成熟，所以这是一个非常现实的量子比特设计方案. 关键词： 量子点分子 磁场方向调制 量子比特     

人造氦分子能谱的近似计算

给出了均匀磁场中相距为d的两个双电子园盘量子点构成的人造氦分子的能级结构,讨论了能级随d,ω0(谐振圆频率)及B(外磁场强度)变化的情况.     

压缩变形对C20富勒烯分子电子传输特性的影响

分别采用分子动力学方法与扩展的H櫣ｃｋｅｌ方法分析了双Ａｕ电极作用下 ,未变形以及压缩量为 10 %、2 0 %的C2 0 富勒烯分子的几何构形与电子结构 ;采用扩展的H櫣ｃｋｅｌ方法与格林函数方法计算了三种Ａｕ电极 压缩C2 0 分子 Au电极体系的导电性 .研究结果表明 ,C2 0 分子与Au电极之间的“接触”改变了C2 0 分子的电子结构 ;C2 0 分子与Au电极之间的结合既有共价键的成分 ,又有离子键的成分 ,跟Au电极对C2 0 分子的压缩量紧密相关 ;压缩的C2 0 分子具有更好的导电性能 .     

碳原子线的电子传输特性

单分子电子器件的电子传输特性是当前分子电子学领域研究的热点.本文采用第一原理的ab inito法与格林函数方法,对Au电极-碳原子线-Au电极体系的电子结构以及电子传输等特性进行了分析,给出了C5、C10与C15原子线的电导 -电压曲线与伏安曲线.研究结果表明:碳原子线与Au电极之间的"接触"(结合)既有共价键的成分,又有离子键的成分;碳原子线的电导率及伏安特性具有特殊的量子效应和尺寸效应.     

（CdS）n分子簇电子结构性质的赝势从头算研究

本文运用赝势从头计算法对（ＣｄＳ）ｎ分子簇电子结构进行了精确的量子化学计算研究，计算结果表明：随着ＣｄＳ个数的增加，ＣｄＳ单元之间的相互作用增强，ＣｄＳ之间共价键成份减少，离子键成份增加。     

耦合量子点中的纠缠测量

运用Gurvitz提出的求解薛定谔方程的方法并结合数值计算,分析了两个自旋相反的电子在耦合双量子点中的振荡和纠缠情况,以及如何利用量子点接触读出纠缠信息.结果显示两电子通过库伦相互作用形成量子纠缠态.强库伦作用下,它们黏在一起运动,类似于单电子在量子比特中的振荡.这种情况下,把量子点接触探测器靠近耦合双量子点,可以通过探测器的电流变化率读取电子的纠缠信息.     

电极距离对分子器件电输运特性的影响

以4,4′_二巯基联苯分子为研究对象，利用从头计算方法和弹性散射格林函数理论，研究了两个电极之间的距离对分子几何结构和电子结构以及该分子结电输运性质的影响. 计算结果表明，电极距离的不同会改变分子的几何结构和电子结构，从而影响分子体系的电输运特性. 扩展分子的平衡状态不是电子输运的最佳状态，适当调整两个电极之间距离可以改善分子的电输运特性. 关键词： 电极距离 伏 安特性 分子电子学     

超分子液晶

一、超分子化学与液晶简介近年来,超分子化学成为化学科学中分子设计领域的一个中心课题。超分子化学可定义为“分子之上的化学”,即超越分子的化学,它与分子化学的区别在于,分子化学主要研究原子之间通过共价键(或离子键)形成的分子实体的结构与功能,而超分子化学则研究两个或     

两电子人造分子的能级结构

给出了相距为d的两个单电子圆盘量子点构成的人造分子的能级结构,讨论了能级随d,ω0(谐振子圆频率)及B(外磁场强度)变化的情况。     

有限元法计算GaN/AIN量子点结构中的电子结构

根据有效质量理论单带模型,采用有限元方法(FEM)计算了GaN/AlN量子点结构中的电子结构,分析了应变和极化对电子结构的影响,计算了不同尺寸的量子点的能级,分析了量子点的大小对电子能级的影响.结果表明,形变势和压电势提升了电子能级,而且使简并能级分裂.随着量子点尺寸的增大,量子限制能减小,而压电势能起到更显著的作用,使电子的能级降低,吸收峰发生红移.     

Electronic structure of hexagonal quantum—disc clusters

Within the effective-mass approximation,we investigate the electronic structure of hexagonal quantum-disc clusters using the finite element method.With an increasing amount of quantum dots in the cluster,the electronic energy levels quickly expand into mini-bands.each consisting of discrete,unevenly distributed energy levels,The corresponding electronic eigenfunctions are linear combinations of the electron orbits in each quantum dot.The spatial symmetry of the combination is the same as the electronic eigenfunctioin of a single quantum dot.     

Evidence of quantum interference in transport properties of a triple quantum dot T-shape system

We consider the transport and the noise characteristic in the case of a triple quantum dots T-shape system where two of the dots form a two-level system and the other works in a detector-like setup. Our theoretical results are obtained using the equation of motion method for the case of zero and finite on-site Coulomb interaction in the detector dot. We present analytic results for the electronic Green’s functions in the system’s component quantum dots, and we used numerical calculations to evaluate the system’s transport properties. The transport trough the T-shaped system can be controlled by varying the coupling between the two-level system dots or the coupling between the detector dot and the exterior electrodes. The system’s conductance presents Fano dips for both strong (fast detector) and weak coupling (slow detector) between the detector dot and the external electrodes. Due to stronger electronic correlations the noise characteristics in the case of a slow detector are much higher. This setup may be of interest for the practical realization of qubit states in quantum dots systems.     

The influence of strain-reducing layer on strain distribution and ground state energy levels of GaN/AlN quantum dot

This article deals with the strain distributions around GaN/AlN quantum dots by using the finite element method. Special attention is paid to the influence of Al_0.2Ga_0.8N strain-reducing layer on strain distribution and electronic structure. The numerical results show that the horizontal and the vertical strain components are reinforced in the GaN quantum dot due to the presence of the strain-reducing layer, but the hydrostatic strain in the quantum dot is not influenced. According to the deformation potential theory, we study the band edge modifications and the piezoelectric effects. The result demonstrates that with the increase of the strain reducing layer, the transition energy between the ground state electron and the heavy hole increases. This result is consistent with the emission wavelength blue shift phenomenon observed in the experiment and confirms that the wavelength shifts toward the short wavelength range is realizable by adjusting the structure-dependent parameters of GaN/AlN quantum dot.     

Bonding state of a hole in Ge/Si double quantum dots

The emission of holes from the bonding state of diatomic artificial molecules formed by vertically coupled Ge/Si(001) quantum dots is studied by the admittance spectroscopy method. It is found that, when the thickness of the Si barrier between Ge quantum dots exceeds 2.5 nm, the binding energy of a hole in an artificial molecule becomes smaller than the ionization energy of a single quantum dot. This result contradicts the predictions of the quantum-mechanical model of molecular bonds and testifies to the crucial role of mechanical stresses in the formation of the bonding orbital in a system of elastically stressed quantum dots.     

Piezoelectric effects and electronic structures of InAs/GaAs quantum dots grown along (111) and (011) directions

Piezoelectric effects and electronic structures of InAs/GaAs quantum dots grown along (111) and (011) directions are investigated in this paper. The finite element method is used. Electronic energy levels are calculated by solving the three-dimensional effective mass Schr?dinger equation including a strain modified confinement potential and piezoelectric effects. The difference in electronic structure between quantum dots grown along the (111) direction and the (011) direction are compared. The cubic and truncated pyramidal shaped quantum dots are adopted.     

Self-organized GaN/AlN hexagonal quantum-dots:strain distribution and electronic structure

This paper presents a finite element method of calculating strain distributions in and around the self-organized GaN/AlN hexagonal quantum dots. The model is based on the continuum elastic theory, which is capable of treating a quantum dot with an arbitrary shape. A truncated hexagonal pyramid shaped quantum dot is adopted in this paper. The electronic energy levels of the GaN/AlN system are calculated by solving a three-dimension effective mass Shrodinger equation including a strain modified confinement potential and polarization effects. The calculations support the previous results published in the literature.     

有限元法计算GaN/AlN量子点结构中的电子结构

根据有效质量理论单带模型，采用有限元方法(FEM)计算了GaN/AlN量子点结构中的电子结构，分析了应变和极化对电子结构的影响，计算了不同尺寸的量子点的能级，分析了量子点的大小对电子能级的影响. 结果表明，形变势和压电势提升了电子能级，而且使简并能级分裂. 随着量子点尺寸的增大，量子限制能减小，而压电势能起到更显著的作用，使电子的能级降低，吸收峰发生红移. 关键词： GaN/AlN量子点结构 有效质量理论 电子能级     

T型双量子点分子Aharonov-Bohm干涉仪的电输运

利用非平衡格林函数方法, 理论研究T型双量子点分子Aharonov-Bohm (A-B)干涉仪的电荷及其自旋输运性质. 通过控制T型双量子点分子内量子点间有无耦合, 能够实现在同一电子能级位置处分别出现共振和反共振状态, 根据此性质, 能将体系设计成量子开关器件. 当将两个完全相同的T型双量子点分子分别嵌入A-B干涉仪两臂中时, 磁通取适当数值, 能够出现完全的量子相消干涉. 通过调节量子点能级、左右两电极间的偏压和Rashba自旋轨道相互作用强度, 可对体系自旋流进行调控. 关键词： 非平衡格林函数 T型双量子点分子 Aharonov-Bohm干涉仪 自旋输运     

The structure transition from vertical alignment to anti-alignment of InAs/InP quantum dot multilayers

We calculate the minimum Gibbs free energy of the InAs/InP quantum dot multilayer by combining the method of moving asymptotes and the finite element method. Based on the principle of the least energy, the transition between vertically aligned and anti-aligned quantum dot multilayers is studied. We investigate the influence of quantum dot base size and density on critical spacer thickness for the transition. The study results indicate that the critical thickness increases with the decrease in the density of quantum dots, while the base size of the quantum dot is linear to the critical thickness when the density is given.     

Electronic Green's functions in a T-shaped multi-quantum dot system

We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for finite intradot on-site Coulomb interaction in all component dots as well as for the interdot electron tunneling between adjacent quantum dots. Our results are obtained within and beyond the Hartree–Fock approximation and provide a path to evaluate all the electronic correlations in the multi-quantum dot system in the Coulomb blockade regime. Both approximations provide information on the physical effects related to the finite intradot on-site Coulomb interaction. As a particular example for our generalized results, we considered the simplest T-shaped system consisting of two dots and proved that our approximation introduces important corrections in the detector and side dots Green's functions, and implicitly in the evaluation of the system's transport properties. The multi-quantum dot T-shaped setup may be of interest for the practical realization of qubit states in quantum dot systems.