侧向铁磁/铁磁超晶格的推迟模式

用等效介质理论计算了半无限侧向铁磁/铁磁超晶格的推迟模式.且以Co/Ni体系超晶格为例具体计算了该超晶格的表面模式和体模式,展示出一些与磁性/非磁性超晶格不同的有趣性质.侧向磁性/磁性超晶格具有较复杂的推迟模式,这是一种具有高度一般性的体系,在改变构成超晶格的两种铁磁层的厚度的比值、外场时,可以调节两支表面模式的频率以及体模式的频带,这种调节作用是与两种铁磁层的饱和磁化值有关的.当饱和磁化值相差较大时,调制效果是很明显的.当第二种铁磁介质饱和磁化值趋于零时,该体系演变成熟知的磁性/非磁性超晶格.当取麦克斯 关键词： 铁磁/铁磁超晶格 推迟模式 等效介质理论 自旋波谱     

Effects of partial hydrogenation and vacancy defects on the electronic properties of metallic carbon nanotubes

Using first-principles calculations based on spin-polarized density functional theory, we investigate the electronic properties of metallic carbon nanotubes (MCNTs) with partial hydrogenation or vacancy defects. The calculated results show that the energy band structures of MCNTs strongly depend on the adsorption site or the vacancy-defect site. Interestingly, our results show the nonmagnetic semiconducting behavior of MCNTs in the case of balanced H adsorption or vacancy defects. However, the MCNTs exhibit magnetic metallic behavior in the case of imbalanced H adsorption or vacancy defects, and the energy band structure of MCNTs shows the appearance of a spin-polarized flat band near the Fermi level. This effect presents a possibility for spintronic device and semiconducting molecular wire applications.     

半金属磁性材料研究进展

半金属材料是一种新型的功能自旋电子学材料，是一种具有特殊能带结构的物质，近年来13益受到人们的关注。半金属材料从微观上具有导体和绝缘体双重性质：对一种自旋取向的电子其能带结构呈现金属性，而另一自旋取向的电子其能带结构呈现绝缘体性．文章着重对Half—Heusler结构半金属材料、CrO2铁磁半金属、Fe3O4亚铁磁材料半金属、反铁磁材料半金属和钙钛矿及双钙钛矿半金属的结构特性进行分析和综述，并对半金属材料的应用原理和应用前景作了阐述。     

Impurity band conduction in a high temperature ferromagnetic semiconductor

The band structure of a prototypical dilute magnetic semiconductor (DMS), Ga1-xMnxAs, is studied across the phase diagram via infrared and optical spectroscopy. We prove that the Fermi energy (EF) resides in a Mn-induced impurity band (IB). Specifically the changes in the frequency dependent optical conductivity [sigma1(omega)] with carrier density are only consistent with EF lying in an IB. Furthermore, the large effective mass (m*) of the carriers inferred from our analysis of sigma1(omega) supports this conclusion. Our findings demonstrate that the metal to insulator transition in this DMS is qualitatively different from other III-V semiconductors doped with nonmagnetic impurities. We also provide insights into the anomalous transport properties of Ga1-xMnxAs.     

Concentration dependent magnetism induced by hydrogen adsorption on graphene and single walled carbon nanotubes

We performed first principles calculations to study magnetic properties of hydrogenated graphene and single-walled carbon nanotubes (SWNTs) with different hydrogen concentrations. The hydrogen adsorptions on graphene and SWNTs generate localized states and accordingly flat bands near the Fermi level, opening substantial gaps. The magnetic properties of the compounds depend on hydrogen concentration. At high hydrogen concentration, the flat band splits into spin-up and spin-down branches located above and below the Fermi level, respectively, making the systems to have spontaneous magnetization. However, the spin-up and spin-down branches of the flat band are energetically degenerated at low hydrogen concentration and the systems are therefore nonmagnetic. This result is understandable from the point of view of direct interaction between unpaired π electrons of adjacent hydrogen-adsorption sites.     

The effect of the ferromagnetic metal layer on tunnelling conductance and magnetoresistance in double magnetic planar junctions

Based on the free-electron approximation,we investigate the effect of the ferromagnetic metal layer on the tunnelling magnetoresistance(TMR) and tunnelling conductance(TC)in the double magnetic tunnel junctions(DMTJs) of the structure NM/FM/I(S)/NM/I(S)/FM/NM,where FM,NM and I(S) represent the ferromagnetic metal,nonmagetic metal and insulator(Semiconductor),respectively,The FM,I(S)and inner NM layers are of finite thickness,while the thickness of the outer NM layer is infinite.The calculated results show that,due to the spin-dependent interfacial potential barriers caused by electronic band mismatch between the various magnetic and nonmagnetic layers,the dependences of the TMR and TC on the thicknesses of the FM layers exhibit oscillations,and a much higher TMR can be obtained for suitable thicknesses of FM layers.     

Perspectives of electrically generated spin currents in ferromagnetic materials

Spin-orbit coupling enables charge currents to give rise to spin currents and vice versa, which has applications in non-volatile magnetic memories, miniature microwave oscillators, thermoelectric converters and Terahertz devices. In the past two decades, a considerable amount of research has focused on electrical spin current generation in different types of nonmagnetic materials. However, electrical spin current generation in ferromagnetic materials has only recently been actively investigated. Due to the additional symmetry breaking by the magnetization, ferromagnetic materials generate spin currents with different orientations of spin direction from those observed in nonmagnetic materials. Studies centered on ferromagnets where spin-orbit coupling plays an important role in transport open new possibilities to generate and detect spin currents. We summarize recent developments on this subject and discuss unanswered questions in this emerging field.     

反铁磁半金属 EuCd2Pn2（Pn = As,Sb）中磁交换诱导的外尔态

由于丰富的拓扑量子效应及巨大的潜在应用价值,拓扑材料逐渐成为凝聚态物理前沿的研究材料体系。其中,作为与石墨烯具有相似电子结构的材料,三维拓扑半金属吸引了越来越多的研究兴趣。目前已知的拓扑半金属大多为非磁性的,而磁性拓扑半金属数量有限,与非磁性拓扑半金属相比较,研究开展的还比较少。磁性与拓扑之间的相互作用能够导致非常规的物理性质,如反常霍尔效应甚至量子反常霍尔效应等。此外,在一些具有特殊磁结构的拓扑半金属中,施加外磁场能够调制其自旋结构,从而影响其拓扑能带结构。在该综述中,笔者将详细介绍利用外磁场在 EuCd2Pn2 (Pn = As, Sb) 反铁磁半金属材料中通过调制自旋结构从而改变晶体结构对称性来诱导拓扑相变。此外,笔者也将简单介绍包括 GdPtBi 和 MnBi2Te4 在内的几个相关材料。该综述中讨论的外磁场调控的磁交换诱导的拓扑相变不仅有望应用于拓扑器件,也有助于为理解磁性与拓扑态之间的紧密关联提供新的线索,对于设计新的磁性拓扑材料有启发意义。综述最后,笔者对发展磁性拓扑半金属做了一些简单展望。     

磁性外尔半金属材料研究现状与展望

外尔半金属是拓扑半金属家族中的一员。理想的外尔半金属费米面附近有且仅有非简并价带和导带形成的孤立能带交叉点,其低能激发准粒子可以用描述手性外尔费米子的外尔方程来刻画。在三维固体中形成外尔半金属态需要破缺时间反演、中心反演以及它们的组合对称操作。外尔点(即能带交叉点)具有拓扑稳定性和确定的手性或磁荷,且左右手性外尔点需成对出现。非磁性外尔半金属TaAs家族材料的发现,使得研究具有手征性的电子态,及其导致的新物性、新现象成为可能。与非磁性外尔半金属相比,磁性外尔半金属可以仅仅具有一对外尔点,是最简单的外尔半金属,有利于物理机理的分析。磁性外尔半金属可用于实现具有本征磁性的量子反常霍尔效应,提供了通过外磁场来调控外尔点及其相关效应的新手段。文章介绍了磁性外尔半金属的理论模型、拓扑数计算等基本原理,简要回顾了一些典型材料的理论计算和实验研究进展,并介绍了磁性拓扑量子化学理论和磁性拓扑材料的高通量计算,最后讨论了磁性外尔半金属的发展前景和未来的研究方向。     

How to make semiconductors ferromagnetic: a first course on spintronics

The rapidly developing field of ferromagnetism in diluted magnetic semiconductors, where a semiconductor host is magnetically doped by transition metal impurities to produce a ferromagnetic semiconductor (e.g. Ga_1−xMn_xAs with x≈1-10%), is discussed with the emphasis on elucidating the physical mechanisms underlying the magnetic properties. Recent key developments are summarized with critical discussions of the roles of disorder, localization, band structure, defects, and the choice of materials in producing good magnetic quality and high Curie temperature. The correlation between magnetic and transport properties is argued to be a crucial ingredient in developing a full understanding of the properties of ferromagnetic semiconductors.     

Effect of point defects on electronic and magnetic properties of single-layer SiO

Based on spin-polarised density functional theory calculations, we investigated the effect of point defects on electronic and magnetic properties of the single-layer (SL) asymmetric washboard silicon oxide (aw-SiO). The SL-aw-SiO is a counterpart of black phosphorene, and a new candidate of two-dimensional material family. This structure is dynamically and thermally stable and is a nonmagnetic semiconductor with a direct band gap. We found that single vacancy and divacancy give rise to significant change in the electronic and magnetic properties of SL-aw-SiO. The band gap of aw-SiO can be tuned by the substitution of Si atom instead of O atom, the antisite defect, the O atom vacancy and two atom vacancies. In addition, impurity states due to the defects can occur in the band continua and hence the band gap of aw-SiO is reduced. Having an integer magnetic moment, SL-aw-SiO upon Si vacancy and by substitution of O atom instead of Si atom may display half-metallic features.     

Epitaxial ferromagnetic thin films and heterostructures of Mn-based metallic and semiconducting compounds on GaAs

We present two approaches to integrate magnetic materials with III–V semiconductors. One is epitaxial ferromagnetic metallic films and heterostructures on GaAs (0 0 1) substrates. Although crystal structure, lattice constant, chemical bonding and other properties are dissimilar, ferromagnetic hexagonal MnAs thin films and MnAs/NiAs ferromagnet/nonmagnet heterostructures (HSs) are grown on GaAs by molecular beam epitaxy (MBE). Multi-stepped magnetic hysteresis are controllably realized in MnAs/NiAs HSs, making this material promising for the application to multi-level nonvolatile recording on semiconductors. The other approach is to prepare a new class of GaAs based magnetic semiconductor, GaMnAs, by low-temperature molecular beam epitaxy (LT-MBE) on GaAs (0 0 1). New III–V based superlattices consisting of ferromagnetic semiconductor GaMnAs and nonmagnetic semiconductor AlAs are also successfully grown. Structural and magnetic properties of these new heterostructures are presented.     

A comparative study of electronic structure and magnetic properties of SrCrO3 and SrMoO3

A comparative study of electronic structure and magnetic properties of SrCrO₃ and SrMoO₃ has been carried out using FPLAPW method with density-functional theory. The calculated results suggest that both compounds are nonmagnetic (NM) metal in cubic structures at room temperature, and they exhibit very similar band structure and electronic properties except more extend Mo 4d orbitals than Cr 3d electronic states. However, the electronic structure and magnetic properties exhibit remarkable differences between them in the low temperature phases. SrCrO₃ is with a C-AFM ground state with magnetic moment of 1.18μ_B/Cr in the tetragonal structure, while SrMoO₃ is with a NM ground state in the orthorhombic structure. It is assumed that the extend 4d orbitals may be the reason which results in NM solution at low temperature phase of SrMoO₃.     

Tilt-induced ferromagnetic ordering in anisotropic molecular monolayers

It is shown that orientational ordering of anisotropic organic molecules with permanent magnetic dipoles in a tilted film should result in a macroscopic magnetisation in the plane of the film. The important requirement here is that the molecules are strongly biaxial, and the corresponding biaxial orientational order parameter in the tilted phase is sufficiently large. The molecules should also be characterised by a reduced symmetry of the magnetic core compared with existing “single molecular magnets". Possible symmetry groups of the molecular magnetic core, which allow for the existence of nonzero average magnetic moment, are discussed in detail. The tilt-induced ferromagnetic ordering of such molecules may be determined by nonmagnetic intermolecular interactions including, for example, quadrupole-quadrupole electrostatic interaction or dispersion interaction between molecules of particular symmetry. Magnetic intermolecular interactions are not important here, and as a result the induced ferromagnetic state may be stable in any temperature range where the corresponding tilted film is stable. These general conclusions, which form a theoretical foundation for the existence of novel fluid low-dimensional magnetic materials, are based on symmetry arguments and are supported by a simple mean-field molecular model. We also discuss how such induced ferromagnetic ordering may be observed in Langmuir-Blodgett films which seem to be the best candidates for preparing these magnetic materials.     

基于磁光子晶体的低损耗窄带THz滤波器

本文提出一种采用石榴石型铁氧体磁性材料的太赫兹滤波器,利用波导线缺陷和腔内点缺陷的耦合特性,通过改变腔内介质柱半径及分布,实现对某个波长的耦合,达到了高效率滤波的功能;改变外磁场的大小,影响铁氧体材料的磁导率变化,使谐振频率发生改变,从而对THz波进行滤波.应用平面波展开法(PWM)和时域差分有限法(FDTD)进行仿真分析,研究结果表明,该滤波器其插入损耗为0.0997 d B,3 d B带宽为8.22 GHz,实现了低损耗窄带滤波.     

Theoretical investigation on structural, magnetic and electronic properties of ferromagnetic GdN under pressure

The tight-binding linear muffin tin orbital (TB-LMTO) method within the local density approximation is used to calculate structural, electronic and magnetic properties of GdN under pressure. Both nonmagnetic (NM) and magnetic calculations are performed. The structural and magnetic stabilities are determined from the total energy calculations. The magnetic to ferromagnetic (FM) transition is not calculated. Magnetically, GdN is stable in the FM state, while its ambient structure is found to be stable in the NaCl-type (B₁) structure. We predict NaCl-type to CsCl-type structure phase transition in GdN at a pressure of 30.4 GPa. In a complete spin of FM GdN the electronic band picture of one spin shows metallic, while the other spin shows its semiconducting behavior, resulting in half-metallic behavior at both ambient and high pressures. We have, therefore, calculated electronic band structures, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments for GdN in the B₁ and B₂ phases. The magnetic moment, equilibrium lattice parameter and bulk modulus is calculated to be 6.99 μ_B, 4.935 Å and 192.13 GPa, respectively, which are in good agreement with the experimental results.     

Electronic and Spin Structures of Intrinsic Antiferromagnetic Topological Insulators of the MnBi2Te4(Bi2Te3)m Family and Their Magnetic Properties (Brief Review)

JETP Letters - Magnetic topological insulators (TIs) are narrow-gap semiconductor materials combining a nontrivial band structure and the magnetic order. Unlike their nonmagnetic analogs, magnetic...     

Irradiation-induced magnetism in graphite: a density functional study

Recent experiments indicate that proton irradiation triggers ferromagnetism in originally nonmagnetic graphite samples while He ion bombardment has a much smaller effect. To understand the origin of irradiation-induced magnetism, we have performed spin-polarized density functional theory calculations of the magnetic properties of the defects which are most likely to appear under irradiation vacancies and vacancy-hydrogen complexes. Both defects are magnetic, but as for the latter we find that H adsorption on one of the vacancy dangling bonds gives rise to a magnetic moment double that of the naked vacancy. We show that for small irradiation doses vacancy-hydrogen complexes result in a macroscopic magnetic signal which agrees well with the experimental values.     

Magnetism of mass-filtered nanoparticles on ferromagnetic supports

The magnetic properties of 3d-metal clusters significantly differ from bulk behavior and, for small clusters, strongly depend on the number of atoms within each cluster. Such phenomena are caused by a narrowing of electronic states and the high ratio of surface to volume atoms giving rise to enhanced magnetic orbital moments. However, even large Fe nanoparticles (6–12 nm) deposited onto ferromagnetic surfaces show enhanced orbital moments. At a low coverage large iron clusters on a cobalt film exhibit a nearly doubled value for the orbital moments when compared to bulk behaviour. With increasing coverage, the orbital moment is clearly reduced. Additionally, the spin and orbital moments of iron and cobalt in Fe₅₀Co₅₀ alloy clusters with a size of 7.5 nm on a nickel substrate have been investigated. FeCo alloys are known to exhibit very high magnetic moments for soft magnetic materials. PACS 73.22.-f; 75.75.+a; 81.07.-b     

C、N、O掺杂CuBr和CuCl的电子结构和磁性的第一性原理研究

本文基于密度泛函理论(DFT)结合广义梯度近似(GGA),采用第一性原理的平面波赝势方法,探究非磁性sp元素(C、N和O)掺杂卤化物(Cu Cl和Cu Br)是否能诱导产生半金属铁磁性.通过计算体系总能量、能带、态密度和分态密度,分析了非磁性元素掺杂卤化物体系的电子结构和磁性;通过对材料加压,给出了体系铁磁性随压强变化的趋势并作了分析.最后计算显示,O和N掺杂能诱导Cu Cl产生稳定的半金属铁磁性,随着压强的增大Cu Cl0.75N0.25和Cu Cl0.75O0.25的铁磁性减弱最终发生磁相变由铁磁态(FM)转变为非铁磁态(NM).