Magnetic and non-magnetic phases of a quantum spin liquid

A quantum spin-liquid phase is an intriguing possibility for a system of strongly interacting magnetic units in which the usual magnetically ordered ground state is avoided owing to strong quantum fluctuations. It was first predicted theoretically for a triangular-lattice model with antiferromagnetically coupled S = 1/2 spins. Recently, materials have become available showing persuasive experimental evidence for such a state. Although many studies show that the ideal triangular lattice of S = 1/2 Heisenberg spins actually orders magnetically into a three-sublattice, non-collinear 120° arrangement, quantum fluctuations significantly reduce the size of the ordered moment. This residual ordering can be completely suppressed when higher-order ring-exchange magnetic interactions are significant, as found in nearly metallic Mott insulators. The layered molecular system κ-(BEDT-TTF)(2)Cu(2)(CN)(3) is a Mott insulator with an almost isotropic, triangular magnetic lattice of spin-1/2 BEDT-TTF dimers that provides a prime example of a spin liquid formed in this way. Despite a high-temperature exchange coupling, J, of 250 K (ref. 6), no obvious signature of conventional magnetic ordering is seen down to 20 mK (refs 7, 8). Here we show, using muon spin rotation, that applying a small magnetic field to this system produces a quantum phase transition between the spin-liquid phase and an antiferromagnetic phase with a strongly suppressed moment. This can be described as Bose-Einstein condensation of spin excitations with an extremely small spin gap. At higher fields, a second transition is found that suggests a threshold for deconfinement of the spin excitations. Our studies reveal the low-temperature magnetic phase diagram and enable us to measure characteristic critical properties. We compare our results closely with current theoretical models, and this gives some further insight into the nature of the spin-liquid phase.     

Quantum phase transition in a single-molecule quantum dot

Quantum criticality is the intriguing possibility offered by the laws of quantum mechanics when the wave function of a many-particle physical system is forced to evolve continuously between two distinct, competing ground states. This phenomenon, often related to a zero-temperature magnetic phase transition, is believed to govern many of the fascinating properties of strongly correlated systems such as heavy-fermion compounds or high-temperature superconductors. In contrast to bulk materials with very complex electronic structures, artificial nanoscale devices could offer a new and simpler means of understanding quantum phase transitions. Here we demonstrate this possibility in a single-molecule quantum dot, where a gate voltage induces a crossing of two different types of electron spin state (singlet and triplet) at zero magnetic field. The quantum dot is operated in the Kondo regime, where the electron spin on the quantum dot is partially screened by metallic electrodes. This strong electronic coupling between the quantum dot and the metallic contacts provides the strong electron correlations necessary to observe quantum critical behaviour. The quantum magnetic phase transition between two different Kondo regimes is achieved by tuning gate voltages and is fundamentally different from previously observed Kondo transitions in semiconductor and nanotube quantum dots. Our work may offer new directions in terms of control and tunability for molecular spintronics.     

Bose-Einstein condensation of quasi-equilibrium magnons at room temperature under pumping

Bose-Einstein condensation is one of the most fascinating phenomena predicted by quantum mechanics. It involves the formation of a collective quantum state composed of identical particles with integer angular momentum (bosons), if the particle density exceeds a critical value. To achieve Bose-Einstein condensation, one can either decrease the temperature or increase the density of bosons. It has been predicted that a quasi-equilibrium system of bosons could undergo Bose-Einstein condensation even at relatively high temperatures, if the flow rate of energy pumped into the system exceeds a critical value. Here we report the observation of Bose-Einstein condensation in a gas of magnons at room temperature. Magnons are the quanta of magnetic excitations in a magnetically ordered ensemble of magnetic moments. In thermal equilibrium, they can be described by Bose-Einstein statistics with zero chemical potential and a temperature-dependent density. In the experiments presented here, we show that by using a technique of microwave pumping it is possible to excite additional magnons and to create a gas of quasi-equilibrium magnons with a non-zero chemical potential. With increasing pumping intensity, the chemical potential reaches the energy of the lowest magnon state, and a Bose condensate of magnons is formed.     

Kondo effect in an integer-spin quantum dot

The Kondo effect--a many-body phenomenon in condensed-matter physics involving the interaction between a localized spin and free electrons--was discovered in metals containing small amounts of magnetic impurities, although it is now recognized to be of fundamental importance in a wide class of correlated electron systems. In fabricated structures, the control of single, localized spins is of technological relevance for nanoscale electronics. Experiments have already demonstrated artificial realizations of isolated magnetic impurities at metallic surfaces, nanoscale magnets, controlled transitions between two-electron singlet and triplet states, and a tunable Kondo effect in semiconductor quantum dots. Here we report an unexpected Kondo effect in a few-electron quantum dot containing singlet and triplet spin states, whose energy difference can be tuned with a magnetic field. We observe the effect for an even number of electrons, when the singlet and triplet states are degenerate. The characteristic energy scale is much larger than in the ordinary spin-1/2 case.     

俘精酸酐分子光致变色反应机理的理论计算研究

采用PM3半经验量子化学计算方法和组态相互作用方法(MECI) ,通过逐点改变俘精酸酐分子开关化学键的键长 ,成功计算了呋喃取代的俘精酸酐分子开环体和闭环体沿基态、第一单重激发态和第一三重激发态互变的势能变化曲线。计算结果表明 ,俘精酸酐分子在基态时 ,由于势能面不能重叠而不能发生变色反应 ;在第一单重激发态 ,有利于发生开环反应 ;在第一三重激发态时 ,有利于发生闭环反应 ;理论计算结果与实验结果相符。     

二维囚禁广义玻色气体的玻色-爱因斯坦凝聚

应用广义玻色-爱因斯坦分布函数研究在幂函数外势中二维广义玻色气体的玻色-爱因斯坦凝聚(BEC),导出二维广义玻色气体的临界温度、基态粒子占据率和热容量等物理量的解析表达式,讨论了非广延参数q对玻色系统热统计性质的影响.     

锕系元素基态与激发态性质的量子拓扑化学

在基态原子价壳层电子隐核图的基础上,将拓扑理论和量子化学方法相结合,引入价电子的主量子数、角量子数、自旋磁量子数以及价电子的轨道能量等结构参数,得到一个新的量子拓扑指数Ym.利用线性回归方法分别建立了锕系元素16种基态与激发态性质的定量结构-性质关系（QSPR）模型,采用留一法和Jackknife检验相结合的方法,对定量结构-性质相关模型的稳定性和预测能力进行检验.研究结果表明,用新的量子拓扑指数Ym能较好地表征锕系元素的分子结构信息,且所建模型具有良好的稳定性和预测能力.     

Bose-Einstein condensation of exciton polaritons

Phase transitions to quantum condensed phases--such as Bose-Einstein condensation (BEC), superfluidity, and superconductivity--have long fascinated scientists, as they bring pure quantum effects to a macroscopic scale. BEC has, for example, famously been demonstrated in dilute atom gas of rubidium atoms at temperatures below 200 nanokelvin. Much effort has been devoted to finding a solid-state system in which BEC can take place. Promising candidate systems are semiconductor microcavities, in which photons are confined and strongly coupled to electronic excitations, leading to the creation of exciton polaritons. These bosonic quasi-particles are 10(9) times lighter than rubidium atoms, thus theoretically permitting BEC to occur at standard cryogenic temperatures. Here we detail a comprehensive set of experiments giving compelling evidence for BEC of polaritons. Above a critical density, we observe massive occupation of the ground state developing from a polariton gas at thermal equilibrium at 19 K, an increase of temporal coherence, and the build-up of long-range spatial coherence and linear polarization, all of which indicate the spontaneous onset of a macroscopic quantum phase.     

考虑Rashba效应自组织量子点中极化子性质

在对半导体量子点的研究中考虑自旋一轨道相互作用对极化子基态能量的影响．采用LLP变分的方法研究了电子一声子相互作用．结果表明声子对极化子基态能量起了很重要的作用,而且由于极化子分裂能对极化子基态能量的贡献很大,故在量子点中研究极化子性质时不可忽略极化子分裂能的影响．自旋分裂能随动量增加呈抛物线型增加．随Rashba自旋轨道耦合常数的增加极化子基态能量表现为增加和减少两种截然相反的情况,而两个分裂态中自旋向下的能态更稳定．Rashba效应不可忽略．     

Bose-Einstein condensation of atomic gases

The early experiments on Bose-Einstein condensation in dilute atomic gases accomplished three long-standing goals. First, cooling of neutral atoms into their motional ground state, thus subjecting them to ultimate control, limited only by Heisenberg's uncertainty relation. Second, creation of a coherent sample of atoms, in which all occupy the same quantum state, and the realization of atom lasers - devices that output coherent matter waves. And third, creation of a gaseous quantum fluid, with properties that are different from the quantum liquids helium-3 and helium-4. The field of Bose-Einstein condensation of atomic gases has continued to progress rapidly, driven by the combination of new experimental techniques and theoretical advances. The family of quantum-degenerate gases has grown, and now includes metastable and fermionic atoms. Condensates have become an ultralow-temperature laboratory for atom optics, collisional physics and many-body physics, encompassing phonons, superfluidity, quantized vortices, Josephson junctions and quantum phase transitions.     

Be_2二聚体分子形貌的理论研究

应用MP2、HF和B3LYP/6-311++G(3df,3pd),得到了Be2二聚体在单重态和三重态下的能量与核间距、电离能与核间距的关系曲线,并分析了这3种方法对其能量、电离能变化的影响;结合分子形貌理论详细介绍了单重态下,在核间距变化的过程中电子密度的变化趋势,形象地展示了由小的核间距到平衡位置再到较远的距离,即2个Be原子完全分开形成孤立原子的过程中,边界轮廓的大小和形状随着核间距变化的动态过程.这里使用MP2/6-311++G(3df,3pd)计算了第一电离能的变化趋势.使用MELD精密从头计算中的CISD/6-311++G(3df,3pd)方法,并结合我们自编的分子形貌程序,描绘出了Be2的分子内禀特征轮廓即分子形貌并计算了Be2的内禀特征参数,得到了很好的结果.     

Skyrmions in a ferromagnetic Bose-Einstein condensate.

Multi-component Bose-Einstein condensates provide opportunities to explore experimentally the wealth of physics associated with the spin degrees of freedom. The ground-state properties and line-like vortex excitations of these quantum systems have been studied theoretically. In principle, nontrivial spin textures consisting of point-like topological excitations, or skyrmions, could exist in a multi-component Bose-Einstein condensate, owing to the superfluid nature of the gas. Although skyrmion excitations are already known in the context of nuclear physics and the quantum-Hall effect, creating these excitations in an atomic condensate would offer an opportunity to study their physical behaviour in much greater detail, while also enabling an ab initio comparison between theory and experiment. Here we investigate theoretically the stability of skyrmions in a fictitious spin-1/2 condensate of 87Rb atoms. We find that skyrmions can exist in such a gas only as a metastable state, but with a lifetime comparable to (or even longer than) the typical lifetime of the condensate itself.     

自旋三重态超导

超导体中的库珀对通常是由一对自旋相反总自旋为零(自旋单态)的电子组成.然而,在某些特殊情况下,超导体中的库珀对可以是自旋三重态,这类超导体被称之为自旋三重态超导体.自旋三重态超导是非常罕见的量子现象,在已经发现的上万种超导体中,仅有几个超导体可能具有三重态配对.近几年,随着拓扑物态研究的深入,三重态超导体因为可能是拓扑超导的载体而越来越多地引起关注.本文简要地总结了几类可能的自旋三重态超导体的物理性质.     

四苯基铁卟啉双氧加合物的密度泛函理论研究

采用密度泛函理论方法计算了自旋多重度为1、3、5的四苯基铁卟啉双氧加合物(FeTPPO2)的几何构型及电子性质。考察了四苯基铁卟啉对分子氧的活化。研究发现,FeTPPO2能量随自旋多重度升高而降低。五重态FeTPPO2的能量最低,但其铁卟啉对分子氧的活化效果最差。FeTPPO2中Oa—Ob键键长随自旋多重度变化的规律为三重态>单重态>五重态,说明三重态FeTPPO2中分子氧活化最明显。Fe—Oa键键长和Oa—Ob键键长呈负相关关系。电荷布居分析表明,FeTPPO2中分子氧活化程度与分子氧上所带负电荷多少有关,所带负电荷越多,分子氧活化越明显。分析自旋密度得知,三重态FeTPPO2中分子氧为单线态分子氧。三重态和五重态FeTPPO2中,铁离子均向分子氧转移了β电子,有利于铁氧键的形成。     

半导体量子点中磁极化子基态能修正的温度效应

采用Larsen方法研究了半导体量子点中磁极化子基态能量的温度效应．在有限温度下导出了磁场内半导体量子点中电子—体纵光学(LO)声子相互作用系统的基态能量及二级微扰能量修正．讨论了磁场、量子点尺寸以及温度对半导体量子点中电子—体纵光学(LO)声子相互耦合磁极化子的基态能量影响．为了更清楚、直观地说明半导体量子点中磁极化子的性质，以GaAs半导体为例进行了数值计算，得到在强磁场的作用下半导体量子点中电子—体纵光学(LO)声子耦合系统的基态能量修正与磁场强度、量子点厚度及温度的关系曲线．结果表明：强磁场中电子—体纵光学(LO)声子相互耦合磁极化子的基态能量修正随磁场强度的增加而增大，随量子点厚度的增加而减少，随温度的升高而增大。     

量子态在包括长程相互作用磁耦极相互作用系统中传输的研究

分析了量子态在包括长程相互作用自旋系统中的传输过程,分自旋传输系统处于基态和热平衡态两种不同情形进行讨论.通过自旋系统随时间的自由演化,不需要对系统进行其它的操作,就可以实现量子态从自旋链一端向另一端的传输.再选择合适的时间进行测量,可以提取得到保真度接近1的量子态.初始时刻自旋系统处于基态时,保真度随着测量时间呈准周期变化,并在0.5~1之间震荡.当自旋传输系统处于热平衡态时,最大保真度随着温度的降低而升高.无论体系初始时刻是处于基态还是处于热平衡态,当系统处于适当的外加恒定磁场中,传输效率都会提高.     

磁场中异质界面上负施主离子中心

采用变分的方法讨论了异质界面上中性施主Ｄ＾０的负施主离子Ｄ＾－的能量随垂直直于界面的磁场的变化情况，分析所选择的两种波函数适用范围。计算得到此结构中Ｄ＾－中心角动量Ｌ＝－１自旋三重态的本征能量和束缚能，找到了此三重态由非束缚态转变到束缚态对应磁场的阈值。     

Measurement of the spatial coherence of a trapped Bose gas at the phase transition

The experimental realization of Bose-Einstein condensates of dilute gases has allowed investigations of fundamental concepts in quantum mechanics at ultra-low temperatures, such as wave-like behaviour and interference phenomena. The formation of an interference pattern depends fundamentally on the phase coherence of a system; the latter may be quantified by the spatial correlation function. Phase coherence over a long range is the essential factor underlying Bose-Einstein condensation and related macroscopic quantum phenomena, such as superconductivity and superfluidity. Here we report a direct measurement of the phase coherence properties of a weakly interacting Bose gas of rubidium atoms. Effectively, we create a double slit for magnetically trapped atoms using a radio wave field with two frequency components. The correlation function of the system is determined by evaluating the interference pattern of two matter waves originating from the spatially separated 'slit' regions of the trapped gas. Above the critical temperature for Bose-Einstein condensation, the correlation function shows a rapid gaussian decay, as expected for a thermal gas. Below the critical temperature, the correlation function has a different shape: a slow decay towards a plateau is observed, indicating the long-range phase coherence of the condensate fraction.     

Quantum phase transition from a superfluid to a Mott insulator in a gas of ultracold atoms.

For a system at a temperature of absolute zero, all thermal fluctuations are frozen out, while quantum fluctuations prevail. These microscopic quantum fluctuations can induce a macroscopic phase transition in the ground state of a many-body system when the relative strength of two competing energy terms is varied across a critical value. Here we observe such a quantum phase transition in a Bose-Einstein condensate with repulsive interactions, held in a three-dimensional optical lattice potential. As the potential depth of the lattice is increased, a transition is observed from a superfluid to a Mott insulator phase. In the superfluid phase, each atom is spread out over the entire lattice, with long-range phase coherence. But in the insulating phase, exact numbers of atoms are localized at individual lattice sites, with no phase coherence across the lattice; this phase is characterized by a gap in the excitation spectrum. We can induce reversible changes between the two ground states of the system.     

Quantum annealing with manufactured spins

Many interesting but practically intractable problems can be reduced to that of finding the ground state of a system of interacting spins; however, finding such a ground state remains computationally difficult. It is believed that the ground state of some naturally occurring spin systems can be effectively attained through a process called quantum annealing. If it could be harnessed, quantum annealing might improve on known methods for solving certain types of problem. However, physical investigation of quantum annealing has been largely confined to microscopic spins in condensed-matter systems. Here we use quantum annealing to find the ground state of an artificial Ising spin system comprising an array of eight superconducting flux quantum bits with programmable spin-spin couplings. We observe a clear signature of quantum annealing, distinguishable from classical thermal annealing through the temperature dependence of the time at which the system dynamics freezes. Our implementation can be configured in situ to realize a wide variety of different spin networks, each of which can be monitored as it moves towards a low-energy configuration. This programmable artificial spin network bridges the gap between the theoretical study of ideal isolated spin networks and the experimental investigation of bulk magnetic samples. Moreover, with an increased number of spins, such a system may provide a practical physical means to implement a quantum algorithm, possibly allowing more-effective approaches to solving certain classes of hard combinatorial optimization problems.