Bottom-up design and assembly with superatomic building blocks

Constructing specific structures from the bottom up with artificial units is an important interdisciplinary topic involving physics, chemistry, materials, and so on. In this work, we theoretically demonstrated the feasibility of using superatoms as building blocks to assemble a complex at atomic-level precision. By using a series of actinide-based endohedral metallofullerene (EMF) superatoms that can form one, two, three and four chemical bonds, a planar complex with intra- and inter-molecular interactions was assembled on the Au(111) surface. This complex is composed of two parts, containing ten and eight superatoms, respectively. The electronic structure analysis shows that the electron density inside each part is connected and the closed-shell electronic arrangement system is designed. There is also an obvious van der Waals boundary by physical adsorption between the two parts, and a stable complex is formed. Since this complex is realized by the first-principles calculations of quantum mechanics, our results help not only achieve atomic-level precision construction with artificial superatomic units but also maintain atomic-level functional properties.     

从原子到超原子的原子层次新机遇

为何超原子如此重要？从发展过程来体会，是因为终于可以把纷繁复杂的团簇结构以量子力学属性实现物理规律把握，从而为以团簇作为基元的物性表征与调控包括相关的制造和功能应用提供了基于原子层次的抓手. 因此可以认为，由团簇科技发展到超原子的物理学研究是必然的，所以，我们提出了超原子物理学的概念和范畴. 超原子作为归属于分子的多原子复杂系统，它的电子结构与原子有相近性，凸显了超原子系统中相互作用有深刻且丰富的物理内涵. 依托于原子物理学的巨大成就，将原子层次的科技能力结合到超原子研究上，将开辟新的领域方向，促进从结构出发的传统研究思路转变到以功能为核心的研究范式，从而带来新的发展机遇.     

Synchronization,zero-resistance states and rotating Wigner crystal

We show, in a framework of a classical nonequilibrium model, that rotational angles of electrons moving in two dimensions (2D) in a perpendicular magnetic field can be synchronized by an external microwave field whose frequency is close to the Larmor frequency. The synchronization eliminates collisions between electrons and thus creates a regime with zero diffusion corresponding to the zero-resistance states observed in experiments with high mobility 2D electron gas (2DEG). For long range Coulomb interactions electrons form a rotating hexagonal Wigner crystal. Possible relevance of this effect of synchronization-induced self-assembly for planetary rings is discussed.     

磁性多层膜层间交换耦合的自由电子模型研究

基于自由电子模型,考虑到不同膜厚和不同磁化排列的费密能的不同,自洽地给出费密能。利用这种方法,计算了材料铁磁层和非磁层电子密度对层间耦合振荡周期的影响,并比较了我们所得结果与他人按巨势法得到的结果的异同,发现振荡周期随着电子密度的变化而改变,并且当铁磁层和非磁层的电子密度不同时,将出现不等周期的振荡。这一新的理论结果与最近的实验相符。此外,还计算了极化强度和由于能带不匹配造成的接触势对耦合强度及振荡相位的影响:前者是决定耦合强度的主要因素,后者则会影响振荡相位,甚至周期。 关键词：     

多光子非线性Compton散射对等离子体中电子运动的影响

应用多光子非线性Compton散射模型,研究了多光子非线性Compton散射对激光等离子体中电子运动的影响,提出了将入射激光和Compton散射光形成的耦合光、耦合光与等离子体产生的自生磁场形成的混合场作为加速电子的新机制,对电子动量和能量方程进行了修正和数值模拟。结果表明,当混合场的电场振幅与磁场振幅相等时,回旋共振电子在与混合场作用时间内能被加速到很高的能量;电子加速能量随耦合光幅值的增大而增大,随电子耦合初始角度的增大而周期变小,随电子横向耦合归一化初始速度的增大,开始时较快增加,之后缓慢增加,最后趋于稳定。     

Phosphine-free synthesis of FeTe_2 nanoparticles and self-assembly into tree-like nanoarchitectures

Manipulating the self-assembly of transition metal telluride nanocrystals(NCs) creates opportunities for exploring new properties and device applications. Iron ditelluride(FeTe_2) has recently emerged as a new class of magnetic semiconductor with three-dimensional(3D) magnetic ordering and narrow band gap structure, yet the self-assembly of FeTe_2 NCs has not been achieved. Herein, the tree-like FeTe_2 nanoarchitectures with orthorhombic crystal structure have been successfully synthesized by hot-injection solvent thermal approach using phosphine-free Te precursor. The morphology, size, and crystal structure have been investigated using transmission electron microscopy(TEM), high-resolution TEM(HRTEM),and powder x-ray diffraction(XRD). We study the formation process of tree-like FeTe_2 NCs according to trace the change of the sample morphology with the reaction time. It was found that the FeTe_2 nanoparticles show oriented aggregation and self-assembly behavior with the increase of reaction time, which is attributed to size-dependent magnetism properties of the samples. The magnetic interaction is thought to be the driving force of nanoparticle self-organization.     

石墨烯纳米片磁有序和自旋逻辑器件第一原理研究

尺寸效应和拓扑阻挫能够在有限石墨烯纳米片段中形成磁有序,本文对能够产生大自旋或电子自旋反铁磁耦合的石墨烯有限片段进行合理分类,提出几种能够作为基本逻辑门的特殊结构并对其进行第一原理电子结构计算,为设计高密度超快自旋器件提供了有效方案和理论依据.计算结果证明：基于有限石墨烯片段的逻辑门结构能够在室温下进行错误率较低的可纠错运算.     

应用"Maple"数学软件来推求同科电子光谱项

推求光谱项对于研究原子的结构和光谱十分重要.怎样确定复杂的多电子原子体系的光谱项是原子物理学研究的重要内容之一.受泡利原理的限制,含有多个同科电子的原子电子组态的光谱项的推求一直是原子物理学,结构化学等学科研究的难点,人工方法推求其谱项困难很大.本文根据同科电子在L-S耦合下量子数取值的组合特点,推出了总轨道磁量子数为ML时出现次数的计算公式,结合Maple数学软件,给出了一种推求同科电子光谱项的新方法.根据该公式,使用Maple数学软件,能快速、准确的求得同科电子在L-S耦合下的光谱项.文中我们举例应用该方法,具体推求了同科电子体系d3,f7电子组态在L-S耦合下的光谱项,所得结果与文献给出的一致.     

Electroluminescence Caused by the Transport of Interacting Electrons through Parallel Quantum Dots in a Photon Cavity

We show that a Rabi‐splitting of the states of strongly interacting electrons in parallel quantum dots embedded in a short quantum wire placed in a photon cavity can be produced by either the para‐ or the dia‐magnetic electron‐photon interactions when the geometry of the system is properly accounted for and the photon field is tuned close to a resonance with the electron system. We use these two resonances to explore the electroluminescence caused by the transport of electrons through the one‐ and two‐electron ground states of the system and their corresponding conventional and vacuum electroluminescense as the central system is opened up by coupling it to external leads acting as electron reservoirs. Our analysis indicates that high‐order electron‐photon processes are necessary to adequately construct the cavity‐photon dressed electron states needed to describe both types of electroluminescence.     

Rashba coupling induced spin susceptibility and magnetic phase transition of conduction electrons in monolayer graphene

Isolated graphene cannot be obtained by the known synthesis processes and it should be placed on a substrate. This substrate introduces a new type of spin–orbit interaction known as Rashba coupling. Using the Kubo formalism, the magnetic properties of the system in the linear regime have been investigated. Mainly the effect of non-magnetic substrate on the spin susceptibility is calculated. Results show that the Rashba coupling has a central role in the magnetic response function of the system and it is really remarkable since this type of spin orbit coupling can be effectively controlled by an external gate voltage. Most importantly, it was shown that, in the presence of the Rashba interaction a magnetic phase transition could be observed. This magnetic phase corresponds to a magnetic order of conduction electrons that takes place at some special frequencies of external magnetic field.     

EXCHANGE COUPLING BETWEEN TWO MAGNETIZED LAYERS IN A METAL

The exchange coupling energy for two magnetized monolayers embedded symmetrically in a metal and polarized in an arbitrary direction has been investigated in contact interaction approximation. Since the model can be solved exactly in particular for free-electron case, the coupling energy contributed from both extended state electrons and bound state electrons is calculated rigorously. For weak interaction, it is found that the leading term in the power-series expansion of density of states can give a correct coupling energy compared with rigorous one while extended state electrons give a much larger coupling energy. Furthermore, the relevant problems such as phase shift, 90°coupling and lattice effects have been discussed; an asymptotic expression of the interlayer coupling has been derived in a different way and used to calculate the exchange energy between magnetic layers in copper with Fermi surface obtained from de Haas-van Alphen effect.     

激光等离子体中高能电子各向异性压强的粒子模拟

直接驱动惯性约束聚变(ICF)的实现需要对靶丸进行严格的对称压缩,以达到自持热核反应(点火)所需的条件.快点火方案的应用降低了对靶丸压缩对称性以及驱动能量的要求,但压缩及核反应过程中良好的靶丸对称性无疑有助于核反应增益的提高.本文研究了快点火方案中高能电子注入高密等离子体后导致的各向异性电子的压强张量.这一现象存在于ICF快点火方案中的高能电子束"点火"及核反应阶段.鉴于高能电子加热离子过程以及靶丸核反应自持燃烧过程的时间较长,高密靶核会由于超高的各向异性压强的作用破坏高密靶丸的对称性,降低核燃料密度,进而降低了核燃料燃烧效率以及核反应增益.     

The family of topological Hall effects for electrons in skyrmion crystals

Hall effects of electrons can be produced by an external magnetic field, spin–orbit coupling or a topologically non-trivial spin texture. The topological Hall effect (THE) – caused by the latter – is commonly observed in magnetic skyrmion crystals. Here, we show analogies of the THE to the conventional Hall effect (HE), the anomalous Hall effect (AHE), and the spin Hall effect (SHE). In the limit of strong coupling between conduction electron spins and the local magnetic texture the THE can be described by means of a fictitious, “emergent” magnetic field. In this sense the THE can be mapped onto the HE caused by an external magnetic field. Due to complete alignment of electron spin and magnetic texture, the transverse charge conductivity is linked to a transverse spin conductivity. They are disconnected for weak coupling of electron spin and magnetic texture; the THE is then related to the AHE. The topological equivalent to the SHE can be found in antiferromagnetic skyrmion crystals. We substantiate our claims by calculations of the edge states for a finite sample. These states reveal in which situation the topological analogue to a quantized HE, quantized AHE, and quantized SHE can be found.     

典型磁性材料价电子结构研究面临的机遇与挑战

目前在磁性材料磁有序现象研究中广泛使用的交换作用、超交换作用和双交换作用模型形成于1950年代及其以前,这些模型都涉及材料中的价电子状态,但那时还没有充分的价电子状态实验依据.1970年代以来,有关价电子结构实验结果的报道越来越多,这些实验结果表明传统的磁有序模型需要改进.首先,大量电子谱实验表明,在氧化物中除存在负二价氧离子之外,还存在负一价氧离子,并且负一价氧离子的含量可达30%或更多.这说明以所有氧离子都是负二价离子为基本假设的超交换和双交换作用模型需要改进.其次,一些实验证明,铁、钴、镍自由原子的一部分4s电子在形成铁磁性金属的过程中变成了3d电子,这为探讨金属磁性与电输运性质的关系提供了依据.此外,即使在现代的密度泛函计算中,仍不能给出磁性交换作用能的函数表达式,只能采取各种不同模型进行模拟计算,从而使磁性材料的模拟计算遇到严重困难.寻求一个磁有序能的函数表达式可能是解决这个困难的途径.这些研究表明磁性材料价电子结构研究面临着重大的机遇与挑战.本文首先介绍一些典型的实验例证,然后介绍了基于这些实验结果的一套典型磁性材料的磁有序新模型,随后介绍了基于新模型的磁性材料价电子结构与旧模型的主要区别,最后指出了未来研究工作面临的挑战.     

Screening and interaction of magnetic impurities in Luttinger liquids

The spin and charge correlations induced in the conduction electron sea by the presence of a spin-1=2 magnetic impurity are investigated for one-dimensional electrons. For correlated conduction electrons, the RKKY interaction between magnetic impurities exhibits only a slow algebraic decay with distance. Increasing the exchange coupling between conduction electrons and magnetic impurity leads to a competition between the RKKY interaction and the Kondo effect. For a two-impurity model, we study the influence of the electronic correlations on this competition. Furthermore, the Kondo screening cloud and the local spin susceptibility far away from a magnetic impurity are discussed.     

Magnetic Properties of A Cavity-Embedded Square Lattice of Quantum Dots or Antidots

Quantum electrodynamical density functional theory is applied to obtain the electronic density, spin polarization, as well as orbital and spin magnetizations of square periodic arrays of quantum dots or antidots subjected to the influence of a far-infrared cavity photon field. A gradient-based exchange-correlation functional adapted to a 2D electron gas in a transverse homogeneous magnetic field is used in the theoretical framework and calculations. The obtained results predict a non-trivial effect of the cavity field on the electron distribution in the unit cell of the superlattice, as well as on the orbital and spin magnetizations. The number of electrons per unit cell of the superlattice is shown to play a crucial role in the modification of the magnetization via the electron–photon coupling. The calculations show that cavity photons strengthen the diamagnetic effect in the quantum dot structure, while they weaken the paramagnetic effect in the antidot structure. As the number of electrons per unit cell of the lattice increases, the electron–photon interaction reduces the exchange forces that will otherwise promote strong spin splitting for both the dot and the antidot arrays.     

Topological Hall effect and Berry phase in magnetic nanostructures

We discuss the anomalous Hall effect in a two-dimensional electron gas subject to a spatially varying magnetization. This topological Hall effect does not require any spin-orbit coupling and arises solely from Berry phase acquired by an electron moving in a smoothly varying magnetization. We propose an experiment with a structure containing 2D electrons or holes of diluted magnetic semiconductor subject to the stray field of a lattice of magnetic nanocylinders. The striking behavior predicted for such a system (of which all relevant parameters are well known) allows one to observe unambiguously the topological Hall effect and to distinguish it from other mechanisms.     

二维应变作用下超导薄膜LiFeAs的磁性和电子性质

基于密度泛函理论的第一性原理计算,研究了二维应变作用下LiFeAs超导薄膜的磁性结构、电子能带和态密度变化,分析了应变对其超导电性的作用.结果显示,对体系施加1%—6%的二维平面张、压应变均不改变其基态条形反铁磁性结构,费米面附近的电子态密度主要来自于Fe-3d轨道电子以及少量的As-4p电子.研究发现,与无应变情形相比,当施加压应变时,体系中Fe离子的反平行的电子自旋局域磁矩减小,薄膜反铁磁性受到抑制,费米面上电子态密度增加,超导电性来自于以反铁磁超交换耦合作用为媒介的空穴型费米面和电子型费米面间嵌套的Cooper电子对.而在张应变作用时,局域反铁磁性增强,费米面上电子态密度减小,金属性减弱,特别是张应变时费米面上空穴型能带消失, Cooper电子对出现概率显著降低,将抑制超导相变.     

Spontaneously self-organized structures by magnetic interactions

For heavy-fermion superconductivity a new alternate mechanism of magnetic origin and of antiferromagnetic nature has been found. By using nonperturbative methods it is explicitly shown that a system of itinerant electrons interacting through Heisenberg's exchange interaction can undergo a phase transition from the paramagnetic state either to superconducting or to magnetically ordered state depending on whether the coupling constant is negative or positive.Dedicated to Academician Vladimír Hajko on the occasion of his 65th birthday.     

Control of ferromagnetism via electron doping in In2O3:Cr

Carrier-induced ferromagnetism in wide-gap transparent conductive oxides has been widely discussed and debated, leading to confusion and skepticism regarding whether dilute magnetic oxides exist at all. We show from density-functional calculations within a band-gap corrected approach that ferromagnetic Cr-Cr coupling can be switched on and off via electron doping in the wide-gap transparent n-type conductive oxide In2O3. We show that (i) Cr does not produce in In2O3 any free electrons and renders the system an insulating paramagnet. (ii) Extrinsic n-type doping of In2O3:Cr via Sn produces free electrons, whose concentration is controllable via the oxygen partial pressure. Such additional carriers stabilize a strong long-range Cr-Cr ferromagnetic coupling.