Interlayer exchange coupling in ferromagnet-semiconductor digital magnetic alloys

The interlayer exchange coupling in ferromagnet-semiconductor digital magnetic alloys in which monolyers (submonolayers) of transition metals are embedded into a semiconductor matrix is studied theoretically. A mechanism of an indirect exchange between ferromagnetic δ layers is proposed; it is based on the confinement of carriers in two-dimensional spin-polarized states inside the energy gap of the semiconductor. These appear due to strong potential and exchange carrier scattering by the δ layers. The interlayer exchange coupling is shown to occur through a nondegenerate semiconductor interlayer because of virtual electron excitations through an energy barrier separating these partly filled two-dimensional spin-polarized states and the edge of the bulk semiconductor band. The interlayer coupling intensity decreases exponentially with increasing distance between neighboring δ layers, and the type of this coupling can change from ferromagnetic into antiferromagnetic or vice versa as the interlayer thickness or the degree of filling the two-dimensional states increases.     

Shift of triple point in confined systems with curved interfaces

The unified thermodynamic approach to the analysis of melting/freezing phenomena in confined systems is proposed. The approach relates the shift of the triple point in a confined system in comparison with the bulk system with the physico-chemical parameters of the bulk system and the boundary layer. The application of general equations to particular types of confinement is illustrated for small particles and substance embedded inside porous matrices. The analysis of equations derived indicates that for the systems considered the shift of triple point in the boundary layers and in the uniform core part of the system in the general case differ from each other. The shift of triple point may be either positive or negative and may be controlled for paricles by variation of the interfacial energy, and for the pores by variation of interfacial energy and/or pore walls wettability.     

Polaron effects in the nearly atomic limit of the Hubbard model

The Hubbard Model of electron correlation effects in solids is unified with Holstein's molecular crystal model for small polarons as a first step in studying electron-phonon coupling in π-bonded organic solids. Some implications of the electron-lattice coupling on both the single particle excitation spectrum and the effective Heisenberg exchange energy are discussed.     

Exchange and spin states in quantum dots under strong spatial correlations. Computer simulation by the Feynman path integral method

The fundamental laws in the behavior of electrons in model quantum dots that are caused by exchange and strong Coulomb correlations are studied. The ab initio path integral method is used to numerically simulate systems of two, three, four, and six interacting identical electrons confined in a three-dimensional spherical potential well with a parabolic confining potential against the background of thermal fluctuations. The temperature dependences of spin and collective spin magnetic susceptibility are calculated for model quantum dots of various spatial sizes. A basically exact procedure is proposed for taking into account the permutation symmetry and the spin state of electrons, which makes it possible to perform numerical calculations using modern computer facilities. The conditions of applicability of a virial energy estimator and its optimum form in exchange systems are determined. A correlation estimator of kinetic energy, which is an alternative to a basic estimator, is suggested. A fundamental relation between the kinetic energy of a quantum particle and the character of its virtual diffusion in imaginary time is demonstrated. The process of natural “pairing” of electron spins during the compression of a quantum dot and cooling of a system is numerically reproduced in terms of path integrals. The temperature dependences of the spin magnetic susceptibility of electron pairs with a characteristic maximum caused by spin pairing are obtained.     

Molecular dynamics study of confined ionic liquids in Au nanopore

Molecular dynamics simulations were carried to investigate the structure and dynamics of [BMIM][PF₆] ionic liquid (IL) confined inside a slit-like Au metal nanopore with a pore size of 5.0 nm. The calculations show that the mass and number densities of the confined ILs are oscillatory; the solid-like high density layers are formed in the vicinity of the metal surface. The orientational investigation shows that the imidazolium ring of [BMIM] cations prefers to form a small tilt angle with the pore walls. Furthermore, the mean squared displacement (MSD) calculation indicates that the dynamics of confined ILs are remarkably slower than those observed in bulk systems. Our results suggest that the confinement of the Au nanopore can strongly affect the structural and dynamical properties of the confined ILs.     

典型金属纳米结构的电子能量损失谱研究

利用格林函数推导出金属纳米结构电子能量损失谱的计算公式,基于时域有限差分方法对几种典型的结构进行建模仿真,数值模拟运动电荷和结构的距离、液晶环境材料对电子能量损失谱的调节作用.仿真结果表明:当增加电子与纳米结构的距离时,电子能量损失谱谱峰降低;当添加液晶材料或各向同性衬底材料时,电子能量损失谱的峰值发生明显红移,但液晶的光轴倾角改变对峰值的调制作用有限.通过计算电子能量损失谱研究金属纳米结构表面等离子激元共振特性,为高度复杂的等离子体激元纳米结构的设计提供了理论基础.     

Effective interaction of electrons in quantum wells

Effects of electron-phonon interaction on the interaction between electrons in semiconductor quantum wells are considered. It is found that the direct Coulomb potential between electrons in a quantum well is smaller than that in bulk semicondutors. The antisymmetric modes of the confined bulk phonons and interface phonons have no contribution to the effective interaction of electrons. If a well is narrow enough, the effective interaction between electrons caused by interaction with interface phonons may exceed that by interaction with confined bulk phonons. In narrower wells the effective interaction potential of electrons produced by phonons is stronger, but decreases rapidly with increasing distance between electrons.     

Abnormal heating of low-energy electrons in low-pressure capacitively coupled discharges

In low-pressure capacitively coupled plasmas, high-energy electrons are collisionlessly heated by large rf fields in the sheaths while low-energy electrons are confined in the bulk plasma by the ambipolar potential. Low-energy electrons are typically inefficiently heated due to their low collisionality and the weak rf electric field present in the bulk. It is shown, however, that as a result of the nonlinear interaction between the electron motion and the weak rf field present in the bulk, low-energy electrons can be efficiently heated. Electrons in the bulk that bounce inside the electrostatic potential well with a frequency equal to the rf excitation frequency are efficiently heated by the coherent interaction with the rf field. This resonant collisionless heating can be very efficient and manifest itself as a plateau in the electron energy probability function.     

Phase equilibria of confined liquid crystals

The differences between the phase diagram of the Gay-Berne potential confined by two identical walls versus the corresponding bulk phase diagram have been investigated. A wall-fluid interaction 9-3 Lennard-Jones potential was used. The study was performed in most cases by using the hybrid Monte Carlo method for the μVT ensemble. Several isotherms were analysed where vapour, liquid and smectic phases were observed. The smectic-isotropic coexistence region becomes wider, i.e. the isotropic coexistence line is shifted to lower densities but the smectic coexistence line remains nearly the same. The triple point temperature of the confined system is estimated to be in the vicinity of 0.45 versus 0.40 of the bulk system. For the isotherm at T? = 0.65 an orientational dependence was added to the 9-3 Lennard-Jones potential to model the wall-fluid interaction. For both kinds of walls, 9-3 LJ with and without orientational dependence, confinement was not found to stabilize a nematic phase as found by previous authors.     

Melting of Al by ultrafast laser pulses: dynamics at the melting threshold

Using molecular-dynamics simulation, we investigate the melting of a thin Al slab by ultrafast laser irradiation. We employ a laser energy, which is just around the melting threshold. While the equilibrium electron–phonon coupling is well understood, we investigate the influence of the early (i.e., prior to electron thermalization) electron-lattice energy transfer. To this end, as a model study, we vary the fraction of the laser energy, which is directly given to lattice atoms vs. that given to the electronic system. We find that the melting process depends sensitively on the early electron-lattice heating rate. The pressure build-up within the still solid parts of the slab is identified as the main agent which delays the melting transition. The changes in the simulated structure factor data suggest that X-ray measurements of thin films performed just around the melting transition—even if performed long after electron thermalization—may provide information on the early electron-lattice energy coupling process.     

Quantum confinement in phosphorus-doped silicon nanocrystals

Electronic properties of phosphorus donors in hydrogenated silicon nanocrystals are investigated using a real-space ab initio pseudopotential method for systems with up to 500 atoms. We present calculations for the ionization energy, binding energy, and electron density associated with the doped nanocrystal. We find that the ionization energy for the nanocrystal is virtually independent of size. This behavior may be attributed to localization of the electron around the impurity site owing to a large electron-impurity interaction within confined systems. In contrast to this result, the calculated hyperfine splitting exhibits a strong size dependence. For small nanocrystals it greatly exceeds the bulk value. This finding agrees with recent experimental measurements.     

磁性金属材料中交换耦合作用和自旋波的研究

基于交换耦合理论通常使用的近似分析的一般原理, 严格的分析了没有特定假设情况下的磁序范围或有关磁化密度的形式, 及在任何近似下提出一种关于耦合参数的计算方法. 并结合铁磁系统(磁性金属材料Gd, Fe, Ni), 定量的讨论了这种关系的适用范围, 也对自旋波和交换耦合进行了相关分析. 分析表明: 对于近邻磁性原子之间的交换耦合的计算以及在有限波矢量情况下对自旋波谱的计算都得到较为有意义的改进. 提出的交换耦合近似及自旋波谱的关系, 应用于铁磁系统时对近邻原子之间相互作用能给出较好的描述, 或对任何磁体中非完全局域磁化的自旋波谱较大波矢部分给出较合理的描述. 从磁性理论来看, 按照本文模型应用于磁学系统计算得到的结果与实验结果较好的符合.     

Ultrafast electron interactions in metal clusters

The recent extension of time-resolved femtosecond optical techniques to the investigation of the ultrafast electron scattering processes in metal clusters offers the unique possibility to follow their evolution from a bulk to a confined metal. The size dependent results obtained in model materials, the noble metals, are presented, focusing on the impact of the confinement on energy redistribution processes (electron–electron and electron–phonon coupling). Their application to the investigation of the acoustic vibration property of cluster and to the cluster-surrounding matrix energy transfers are also discussed. To cite this article: N. Del Fatti, F. Vallée, C. R. Physique 3 (2002) 365–380.     

电子对於原子半导体晶格的形变作用

乾根—别卡曾经分析过原子晶体中的极化子问题。文中指出,其中弹性形变的考虑是不正确的,而且“绝热型”的极化子,在例如Ge,Si等原子晶体中存在的可能性是十分微小的。以微扰论为基础的计算证明,电子引起的局部体积变化发生在半径≈λ的范围内,λ是以声速运动的电子的德布罗意波长。局部体变的数值等於E/(α+4/3μ)(E为形变势常数,α和μ分别为体变和切变模量)。局部体变还在样品中引起一个均匀的形变,两者合起来使样品体积改变E/α。具体的分析证明,在类氢的杂质能级中的电子使样品体积产生同样的体积变化。这个效应是相当大的;例如,在Ge和Si这样的晶体中,效应甚至可以舆实验所观测到Ⅲ,Ⅴ族杂质原子的体积效应相比拟。导带中低速电子能量的改变约等於(电子质量/原胞质量)(E/(kΘ_D))E;在Ge晶体中,如果E=1—10电子伏,能量改变是0.001—0.1电子伏。相应的有效质量改变是1/1000—1/10电子质量。在类氢杂质能级中,电子能量改变远比上值为小;理论上电子—晶格互作用有着可能致使类氢能级自发电离。     

强耦合一维电子-晶格体系中孤子激活能

计算了在不同电子-晶格耦合强度λ下,一维电子-晶格体系中孤子激活能ε₁(λ)及电子激发到禁带中央分立能级所需能量△(λ)。得到孤子激活能随λ增大而增大;但对不同λ,孤子激活能总是小于产生一个电子或空穴所需能量。 关键词：     

Local elastic properties of nano-confined fluids: A density functional study

The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.     

Semiclassical model of a one-dimensional quantum dot

A one-dimensional quantum dot at zero temperature is used as an example for developing a consistent semiclassical method. The method can also be applied to systems of higher dimension that admit separation of variables. For electrons confined by a quartic potential, the Thomas-Fermi approximation is used to calculate the self-consistent potential, the electron density distribution, and the total energy as a function of the electron number and the effective electron charge representing the strength of interaction between electrons. Use is made of scaling with respect to the electron number. An energy quantization condition is derived. The oscillating part of the electron density and both gradient and shell corrections to the total electron energy are calculated by using the results based on the Thomas-Fermi model and analytical expressions derived in this study. The dependence of the shell correction on the interaction strength is examined. Comparisons with results calculated by the density functional method are presented. The relationship between the results obtained and the Strutinsky correction is discussed.     

“Unusual” domain walls in multilayer systems: Ferromagnet + layered antiferromagnet

The structure and conditions for the onset of a new type of domain wall in multilayer systems comprising a ferromagnet and a layered antiferromagnet is investigated by numerical simulation. Domain walls occur as the result of frustrations produced by interface roughness, i.e., by the existence of atomic steps on them. The domain walls are investigated both in a ferromagnetic film on a layered antiferromagnetic substrate and in multilayer structures. It is shown that a domain wall broadens with increasing distance from the interface; this trend is attributed to the nontrivial dependence of the wall energy on the thickness of the layer. The structure of the domain walls in multilayer ferromagnet-layered antiferromagnet systems varies dramatically as a function of the energies of interlayer and in-layer exchange interactions between adjacent layers. Zh. éksp. Teor. Fiz. 114, 1817–1826 (November 1998)     

Confinement effects on the spin potential of first row transition metal cations

Abstract

By using a spherical confinement method, the behaviour of spin potential and pairing energy is studied and compared to the free ion limit for a representative sample of first row transition metal cations. The study was carried out using three approximations within the Kohn–Sham model; exchange-only, exchange plus correlation contribution and correcting the self-interaction error. For the three approaches, the spin potential shows a close connection with the capability of a system to perform a spin-flip process. Namely, in accordance with Hund’s rule, the spin potential increases from low d occupation up to maximum for the half filled configurations; and it decreases from that point on, as d occupation grows. Such a conclusion is reached for confined and non-confined cations, even under extreme confinement conditions. In addition, two important observations are obtained: (a) In contrast to the neutral atoms situation, in the case of cations no eigenvalue crossings are observed under confinement conditions for the whole sample of ions tested. (b) The self-interaction error found in many exchange–correlation functionals does not affect the pairing energy over confined atoms, even when this error has an important contribution on a single eigenvalue. Therefore, pairing energy predicted by exchange–correlation functionals non-corrected by the self-interaction error can be made safely on transition metal cations under high pressures.     

Monte Carlo simulation of confined fluids of polarizable particles: an efficient iterative treatment of the local field in slab geometry using Ewald summation

We propose a method for treating in Monte Carlo simulations the problem of the induced dipoles for polarizable particle fluids confined in slab geometry and subject to an external field. In order to compute the local field in a reasonable time, a partial update of the induced dipole moments is performed by introducing a cut-off distance, as in bulk systems. This strategy is then combined with a slab adapted 3D-Ewald summation for treating the long-range interactions between the induced dipoles. The method is illustrated by simulations of confined binary mixtures in the canonical and grand canonical ensembles.