Semiconductor magnetism: excitements and promises

Beginning from a historical introduction, we present in this article the current excitements resulting from a possible hybridization of the two important areas of Condensed Matter Physics, namely, semiconductors and magnetism. Both the subjects have contributed to economically important technologies and rich physics, independently. We discuss the physics of diluted magnetic semiconductors (DMS) with special emphasis on the theory of light induced magnetism (LIM), keeping in mind both narrow gap and wide gap DMS.      

Magnetic Metastability of the Photo-Induced State of CI x Co[Fe(CN)6] y Prussian Blue Analogues (CI=Rb, Cs)

A generic feature of photo-induced magnetic structures is reported, on the example of the photo-magnetic Prussian Blue analogues C _x Co[Fe(CN)₆] _y , zH₂O (C=Rb, Cs): the magnetic metastability of the “raw photo induced” (RPI) state obtained at low temperatures (below T _C) and in low magnetic fields (below H _C). The RPI state is characterised by a non-relaxed domain structure, due to the lack of thermal fluctuations during the building process of the ferrimagnetic domains. It evolves irreversibly under the effect of temperature or magnetic field. Some insight is given into the building mechanism of the RPI state, by consideration of the progressive increase of the Curie temperature. This revised version was published online in July 2006 with corrections to the Cover Date.     

Terahertz Time-Domain Spectroscopy of Solids: A Review

Recent development of the terahertz time domain spectroscopy (THz-TDS) and its application to solids have been reviewed. This spectroscopy is unique in that the time-domain wave forms are measured at first and the complex optical constants are deduced directly by the Fourier transformation of them without resort to the Kramers-Kronig analysis. Various types of the THz-TDS systems are briefly described. Applications of the THz-TDS to various solids, i.e., semiconductors, superconductors, polymers, photonic crystals, and so on are also presented to demonstrate how widely this spectroscopy is applicable to characterization of solids.     

Specific heat below 1k some examples in magnetism

The measurement of specific heat below 1 K by means of a quasi-adiabatic calorimeter, employing adiabatic demagnetization for cooling, is described. The lattice, hyperfine and electronic contributions in the temperature domain 0.05 < T < 4 K are discussed briefly as an introduction to the analysis and exploitation of the magnetic contribution to the specific heat in magnetic insulators. The comparison with simple magnetic models is illustrated by the analysis of the specific heat data of the NdMO₃ perovskites, with M = nonmagnetic atom. The action of a magnetic field, albeit an internal field, is discussed using NdMO₃, M = Fe, Cr and Ni perovskite as examples. Finally, two molecular magnetic materials are discussed; Gd₂(ox)[Cu(pba)]₃[Cu(H₂O)₅]· 20H₂O as a candidate for ferromagnetic order in a rare earth transition metal complex, and Gd(hfac)₃NITR, with the nitronyl nitroxide magnetic radical interacting with the rare earth.     

磁性液体材料微结构磁化状态数值分析

采用磁性液体边界元数值模型分析了磁性粒子微结构磁化状态及相互作用,并与相应的有限元数值结果进行比较．结果表明：虽然粒子边界层附近的磁场分布出现了一定的模糊,且变化幅度明显高于有限元结果,但在粒子边界层以外的其它区域两种数值解法具有高度一致性;当粒子边界元节点数较小时,磁力相互作用边界元结果与有限元结果相差较大,且很不稳定;随着节点数增加,边界元结果逐渐趋近于有限元虚功原理的磁力数值结果,并达到一个较稳定的量值．结果清晰地反映出边界元数值方法在磁性液体多体动力学模拟研究中的一些基本特征。     

Femtosecond opto‐magnetism: ultrafast laser manipulation of magnetic materials

This review summarizes the recent progress in the study of ultrafast nonthermal effects of light on magnetic materials. It is demonstrated that due to opto‐magnetic phenomena an intense 100 fs circularly polarized laser pulse acts on the spins similar to an equivalently short effective magnetic field pulse up to 1 T. The review shows that using such opto‐magnetic phenomena one may selectively excite different modes of magnetic resonance, realize quantum control of magnons, trigger magnetic phase transitions and switch spins on a subpicosecond time‐scale. All these findings open new insights into the understanding of ultrafast magnetic excitation and, considering recent progress in the development of compact ultrafast lasers, may provide new prospects for applications of ultrafast opto‐magnetic phenomena in magnetic storage and information processing technology.     

不同温度下二氧化硅纳米管的结构和振动性质的分子动力学模拟

采用三种势能模型, 利用分子动力学模拟研究了在300～1600 K内4、6和8元环的二氧化硅纳米管. 结果表明,三种纳米管的末端环的稳定性随温度的升高而降低. 通过振动态密度考察了二氧化硅纳米管的有效振动特性. 以及不同温度下二氧化硅纳米管的红外光谱.     

CaF2熔化温度的分子动力学模拟

利用壳层模型分子动力学方法,研究了高温高压条件下CaF2的熔化温度,同时计算了温度为300K、压强上升到100GPa时CaF2 的状态方程.研究中考虑了分子动力学模拟的过热熔化,通过晶体的现代熔化理论,对CaF2 的分子动力学模拟熔化温度进行了修正, 获得了高温高压下CaF2的熔化温度.因此,常压下壳层模型分子动力学方法为研究物质熔化提供了一个很好的方法.     

固态高分子体系多尺度分子运动的核磁共振研究

固体核磁共振技术是研究固态高分子材料中结构和分子动力学的一种非常重要和有效的手段. 该技术的一个重要特点是可以通过合理的实验方法,实现对研究体系中从低频(Hz)到中频(kHz)乃至高频(MHz)范围内分子运动的观测. 因此,固体核磁共振技术非常适合研究高分子体系中各类不同尺度分子运动. 该文首先简要介绍核磁共振研究分子运动的基本原理和方法,以及固态高分子体系的结构和分子动力学特点,然后结合固态高分子体系中的一些例子对核磁共振在固态高分子多尺度分子运动方面的一些研究成果展开讨论.     

Ferromagnetic materials under high pressure in a diamond-anvil cell:A magnetic study

A magnetic-parameter measurement system for study of ferromagnetic materials under high pressure using a diamondanvil cell is built. The factors affecting the measurement sensitivity are analyzed and the possibility of improving the sensitivity is mentioned. Based on the system, the magnetization curves of iron as a function of pressure are obtained. The start point and end point of pressure-induced magnetic transition of iron are observed at room temperature.     

分析复杂化学及生物体系分子动力学模拟轨迹的聚类方法

Molecular dynamics (MD) simulation has become a powerful tool to investigate the structurefunction relationship of proteins and other biological macromolecules at atomic resolution and biologically relevant timescales. MD simulations often produce massive datasets containing millions of snapshots describing proteins in motion. Therefore, clustering algorithms have been in high demand to be developed and applied to classify these MD snapshots and gain biological insights. There mainly exist two categories of clustering algorithms that aim to group protein conformations into clusters based on the similarity of their shape (geometric clustering) and kinetics (kinetic clustering). In this paper, we review a series of frequently used clustering algorithms applied in MD simulations, including divisive algorithms, agglomerative algorithms (single-linkage, complete-linkage, average-linkage, centroid-linkage and ward-linkage), center-based algorithms (K-Means, K-Medoids, K-Centers, and APM), density-based algorithms (neighbor-based, DBSCAN, density-peaks, and Robust-DB), and spectral-based algorithms (PCCA and PCCA+). In particular, differences between geometric and kinetic clustering metrics will be discussed along with the performances of different clustering algorithms. We note that there does not exist a one-size-fits-all algorithm in the classification of MD datasets. For a specific application, the right choice of clustering algorithm should be based on the purpose of clustering, and the intrinsic properties of the MD conformational ensembles. Therefore, a main focus of our review is to describe the merits and limitations of each clustering algorithm. We expect that this review would be helpful to guide researchers to choose appropriate clustering algorithms for their own MD datasets.     

第一性原理研究闪锌矿结构MnSb和MnBi半金属性和磁性的稳定性

采用基于第一性原理的全势能线性缀加平面波方法对闪锌矿结构MnSb和MnBi的电子结构进行自旋极化计算。闪锌矿结构MnSb和MnBi处于晶格平衡时都是半金属性的,并且它们自旋向下电子能带带隙分别是1.32eV 和1.27eV。闪锌矿结构MnSb和MnBi的自旋总磁矩都为4.00μB/formula,总磁矩主要来源于Mn的原子磁矩,Sb和Bi的原子磁矩对总磁矩的贡献很小而且为负值,它们具有明显的铁磁性特征. 使晶体晶格在±10%的范围内发生各向同性形变,对闪锌矿结构MnSb和MnBi的电子结构进行计算. 计算结果表明,当晶格各向同性形变分别为-1 % ~ 10 %和-4 % ~10 %时,闪锌矿结构MnSb和MnBi仍然保持半金属铁磁性,并且总磁矩都稳定于4.00μB/formula.     

第一性原理研究闪锌矿结构MnSb和MnBi半金属性和磁性的稳定性

采用基于第一性原理的全势能线性缀加平面波方法对闪锌矿结构MnSb和MnBi的电子结构进行自旋极化计算。闪锌矿结构MnSb和MnBi处于晶格平衡时都是半金属性的,并且它们自旋向下电子能带带隙分别是1.32eV 和1.27eV。闪锌矿结构MnSb和MnBi的自旋总磁矩都为4.00μB/formula,总磁矩主要来源于Mn的原子磁矩,Sb和Bi的原子磁矩对总磁矩的贡献很小而且为负值,它们具有明显的铁磁性特征. 使晶体晶格在±10%的范围内发生各向同性形变,对闪锌矿结构MnSb和MnBi的电子结构进行计算. 计算结果表明,当晶格各向同性形变分别为-1 % ~ 10 %和-4 % ~10 %时,闪锌矿结构MnSb和MnBi仍然保持半金属铁磁性,并且总磁矩都稳定于4.00μB/formula.     

Diverse features of magnetization curves of uniaxial crystals:A simulation study

We present a simulation of the magnetization curves, energy, probability, and torque landscapes of uniaxial systems with up to five anisotropy constants. The total energy used in the simulation is the sum of the anisotropy and Zeeman energies. The exchange interaction is not considered in the present work in which we treat single-domain-particle systems within a classical mechanics-based model. Diverse features of the calculated magnetization curves are highlighted for the studied systems. These diverse features are strongly dependent on the sign and magnitude of the simulation parameters.The model is versatile enough to handle both hypothetical and real material systems, e.g. HoFe_(11)Ti and Y_2Co_(17).     

Magnetic van der Waals materials: Synthesis,structure, magnetism,and their potential applications

As the family of magnetic materials is rapidly growing, two-dimensional (2D) van der Waals (vdW) magnets have attracted increasing attention as a platform to explore fundamental physical problems of magnetism and their potential applications. This paper reviews the recent progress on emergent vdW magnetic compounds and their potential applications in devices. First, we summarize the current vdW magnetic materials and their synthetic methods. Then, we focus on their structure and the modulation of magnetic properties by analyzing the representative vdW magnetic materials with different magnetic structures. In addition, we pay attention to the heterostructures of vdW magnetic materials, which are expected to produce revolutionary applications of magnetism-related devices. To motivate the researchers in this area, we finally provide the challenges and outlook on 2D vdW magnetism.     

Melting Behaviour of Shell-symmetric Aluminum Nanoparticles: Molecular Dynamics Simulation

用基于镶嵌原子方法势能的分子动力学模拟研究了含有561个原子的铝纳米粒子. 利用总势能和比热来计算铝纳米粒子的熔点：二十面体、十面体、切去顶端的八面体铝纳米粒子的熔点分别是540±10、500±10和520±10 K. 均方位移、键参数和回转半径的变化趋势与势能和比热的变化一致. 通过拟合均方位移得到了Kohlraush-William-Watts弛豫法则中的弛豫时间和伸缩参数,计算表明在高温区域弛豫时间和温度之间遵循标准阿伦尼乌斯关系.     

Reactivity of anionic gold oxide clusters towards CO: experiment and theory

In this paper, we present results from our joint experimental and theoretical study of the reactivity of anionic gold oxide clusters Au_2,3O_1-4 ^- towards CO. We provide clear evidence that, although O–O bond weakening/dissociation is important to enable CO oxidation, the presence of atomic oxygen can be favorable but is not always sufficient. Furthermore, we show that with the addition of a single gold atom the reactivity channels can be changed. As a consequence, in contrast to CO oxidation in the case of anionic gold dimer oxides, association of CO or replacement of O₂ by CO become the dominant reaction channels for Au₃O_n ^-. This demonstrates the nonscalable properties of gold clusters in the size regime in which each atom counts.     

Molecular secondary ion formation under cluster bombardment: A fundamental review

A brief review is given regarding the application of cluster ion beams as desorption probes in molecular SIMS. The general observation is that the efficiency of secondary ion formation, particularly that of complex molecular species, is significantly enhanced if polyatomic projectiles are employed instead of atomic species. Apart from the sensitivity increase, cluster bombardment also appears to allow for molecular depth profiling studies without the accompanying damage accumulation normally associated with atomic projectiles. A few fundamental aspects are addressed in an attempt to highlight the physics behind these observations. It appears that much of the benefit associated with cluster bombardment is connected to the fact that these projectiles give access to very high sputter yields which are not accessible with atomic primary ions.     

Molecular dynamics simulations of the penetration lengths: application within the fluctuation theory for diffusion coefficients

Mutual diffusion in condensed phases is a theoretically and practically important subject of active research. One of the most rigorous and theoretically advanced approaches to the problem is a recently developed approach based on the concept of penetration lengths (Physica A 320 (2003) 211; Physica A 322 (2004) 151). In the current study, a fast molecular dynamics scheme has been developed to determine the values of the penetration lengths in Lennard–Jones binary systems. Results deduced from computations provide a new insight into the concept of penetration lengths. It is shown for four different binary liquid mixtures of non-polar components that computed penetration lengths, for various temperatures and compositions, are consistent with those deduced from experiments in the framework of the formalism of the fluctuation theory. Moreover, the mutual diffusion coefficients obtained from a coupled fluctuation theory and molecular dynamics scheme exhibit consistent trends and average deviations from experimental data around 10–20%.     

Molecular dynamics in solid n-nonadecane: Experiments and computer simulations

We have undertaken a collaborative study on the molecular dynamics and the phase transition mechanisms in low-dimensional molecular crystals by combining incoherent quasielastic neutron scattering, deuterium NMR and computer simulation techniques. In this paper, we summarize the method used for deriving a dynamical model for the reorientations of n-nonadecane molecules in the rotator phase R _I of the crystal. This model has been applied successfully to interpret experimental and computational data.