Itinerant electron surface magnetism

Although many experiments have been applied to study the surface magnetism, only a few give a direct and unambiguous answer to a so simple question as “what is the value of the surface magnetic moment”. Some examples of all these experiments are reviewed to show the main differences between two- and three-dimensional magnetism. Then we show that the magnetic moment can be enhanced near the surface in itinerant electron magnetism. This may be the case of He₃ atoms in confined geometries, or of transition metal surfaces or more generally when the local surface density of states at the Fermi level is much larger than the bulk one.     

氧化镁纳米多晶的微结构和磁性

实验发现,宏观晶体是非磁性的氧化镁时,其多晶样品有弱铁磁性.本文用第一性原理电子结构方法研究了氧化镁表面、纳米颗粒和晶界的磁性.计算结果表明:绝缘的氧化镁表面可以是导电的,并且有与之相关的铁磁性;磁性表面的共同特征是在表面上有氧原子富集,包括(111)表面的纯氧原子层,(114)表面的氧原子链;其他高晶面指数表面也会有氧原子富集区域;氧化镁纳米颗粒的磁性出现在高晶面指数表面以及不同晶面交界的棱及其顶角等有氧原子富集的区域,这种由氧原子富集而形成的磁性有巡游特征.氧化镁Σ7[111]和Σ5[001]晶界的计算结果表明:在没有氧原子富集的情况下,多晶样品中晶界的磁性很弱,而在有氧原子富集的情况下,晶界磁性比较强.因此可以推断多晶样品的磁性主要出现在多晶表面、晶粒包围孔隙、微裂纹界面、晶界和其他晶体缺陷等有氧原子富集的区域.这种残余磁性可以通过热处理等结构优化过程而削弱甚至消除.     

Magnetism on the surface of the bulk paramagnetic intermetallic compound YCo2

Using full-potential electronic structure calculations, we predict that the (111) surface of the cubic Laves phase Pauli paramagnet YCo2 is ferromagnetic. The magnetism of the (111) surface is independent of the termination of the surface, does not extend beyond two Co layers, and is related to the field-induced metamagnetism of the bulk. YCo2 appears to be a prominent candidate to demonstrate the phenomenon of surface-induced itinerant magnetism localized in two dimensions.     

Magnetism of Mg atomic chains on the NaCl(100) surface

Based on the first-principles calculations within the density-functional theory, we have investigated the magnetism of 1D Mg nanowires, both unsupported and supported by the NaCl(100) surface. It is shown that Mg can exhibit magnetism in both the geometry of linear and zigzag chains. The freestanding Mg linear chain shows magnetization when the bonds are compressed. For an Mg zigzag chain, however, ferromagnetism is predicted at the equilibrium bond length. It is found that the magnetism of Mg chains can be maintained when deposited on the NaCl(100) surface. We have also analyzed the results by using the Stoner theory and the calculated electronic band structures.     

Effects of the substrate on graphone magnetism: A density functional theory study

The magnetism of graphone, a single-side-hydrogenated graphene derivative, has been related to the localized and unpaired p-electrons associated with the unhydrogenated carbon atoms. In the present density functional theory study, the effects the adhesion to either Cu(111) or α-quartz (0001) surface on the magnetic properties of graphone have been investigated. The total magnetization of the graphone adsorbed to copper and quartz surface is reduced by four and two times, respectively, with respect to the isolated graphone. We have shown there is electronic charge transfer from surface towards three-fold coordinated C atoms of graphone, but the main role in the partial magnetism quenching is played by bond formation and the consequent electron pairing of p-electrons. The critical temperature has been investigated on the basis of the mean field theory to evaluate the stability of the magnetism at ordinary temperature.     

人造金刚石合成中黑色低磁金刚石的研究

 通过对合成金刚石的原材料和合成产物——石墨、Ni₇₀Mn₂₅Co₅触媒、普通人造金刚石、黑色人造金刚石、NiMnCoC熔体的磁化率测试,以及对黑色人造金刚石和普通人造金刚石破碎断面扫描电镜的对比分析,认为黑色人造金刚石形成低磁性的原因是由于合成过程中温度偏高、压力偏低,生长的金刚石质量差、裂纹多。晶体内夹杂了很多石墨与触媒包裹体,同时金刚石表面与金刚石晶体内的触媒包裹体之间形成贯穿性的裂纹。在金刚石化学提纯处理过程中,金刚石晶体内的铁磁性触媒包裹体杂质被通过裂纹进入的酸除去。因而在检测金刚石磁性时,黑色金刚石的磁性很小,呈弱磁性。     

Surface magnetism during oxygen-aided Fe homoepitaxy

Magnetization-induced optical surface second harmonic generation (SHG) in the longitudinal geometry was used to study magnetism on the p(1 x 1)O/Fe(001) surface during a layer-by-layer Fe growth with surfactant oxygen. Considerable one-monolayer oscillations were observed. Minima of the magnetization-induced contributions to the second order dielectric susceptibility were detected at half-filled monolayers. These contributions were accessed either by measuring a purely magnetic SHG yield, or indirectly from the magnetization dependence of the overall SHG signal, both providing consistent results. The origin of the oscillatory surface magnetism is consistent with the expected oscillating oxygen induced relaxation due to the surface Fe islands.     

Magnetic properties in zinc-blende CdS induced by Cd vacancies

The magnetic property induced by neutral Cd and S vacancies in CdS bulk and thin film are investigated, using first principles simulation. For bulk CdS, the magnetism originates from Cd, instead of S, vacancies. The ferromagnetism with a Curie temperature above room temperature can be expected. For CdS thin film, both Cd and S vacancies does not yield any magnetism at the (111) surface, while local magnetic moments at the outermost S plane of the (001) surface is ascribed to the surface effect. The ferromagnetism at S-terminated (001) surface can account for the experimental observation.     

Magnetic potassium clusters in a nanographite host system

The magnetism and structure for potassium clusters physisorbed in nanographite-based nanoporous host are investigated. Potassium clusters are subjected to a slight charge transfer to a host nanographite and modify the magnetism of the edge-state spins of nanographite. The localized spins of 4s electrons in the potassium cluster interact with each other through a strong antiferromagnetic interaction. Finite size effect and structural disorder around the cluster surface are responsible for anomalous spin fluctuations in the magnetism.     

SMOKE

Research activities associated with the surface magneto-optic Kerr effect (SMOKE) are reviewed. The purpose is to stimulate interest in the range of contemporary topics in surface magnetism and magneto-optics that SMOKE has addressed. These include the quest for monolayer magnetism, the nature of the surface magnetic anisotropy, trends in the Curie temperature with film thickness, and the critical magnetization exponent at the two-dimensional phase transition. Also, a macroscopic formalism that provides insights into magneto-optics in the ultrathin limit is examined and used to simulate the properties of a number of overlayer, sandwich and superlattice film configurations of interest. Comparisons are then made to experiment and the outlook for the future is examined.     

Surface magnetism of real iron borate monocrystals

A theory of the surface magnetism of iron borate, FeBO₃, allowing for the non-ideality of the crystal structure of the near-surface layer is constructed. Since the magnetizing field of a near-surface layer appears to be inversely proportional to the tenth power of the crystal lattice parameter, the influence of the non-ideality on the surface magnetism should be substantial. The suggested models of reconstruction make it possible to describe experiments if the magnitude of the deformations is in agreement with literature data. The theoretical dependence of the value of the surface anisotropy on the concentration of point defects in a near-surface layer of the crystal is also established.     

Geometrical and chemical environment effects on the magnetism of stepped surfaces of V and V over Fe

By means of a real-space tight-binding calculation we obtain the spin-polarization of vicinal (1, 0, 2n?1) vanadium surface, and of one V layer deposited on vicinal (1, 0, 2n?1) iron surfaces (n=1,2,3,4). These geometries can be viewed as a staircase on the (001) surface with steps of monoatomic height andn-atoms width. Forn≤2, the pure V stepped surfaces do not show magnetism which is consistent with the absence of spinpolarization at the (101) surface. By contrast, magnetism is always obtained when a V monolayer is deposited on Fe stepped substrate, which is due to the hybridization of d-orbitals of V and Fe. Furthermore, in all the cases where magnetism is obtained, the surface V atoms at the edge of the step result to be antiferromagnetically coupled with all kink atoms. The effect of this local defect on the magnetic structure seems to remain when approaching the (001) surface (n→∞).     

Understanding the magnetocatalytic effect: magnetism as a driving force for surface segregation

The magnetocatalytic (or Hedvall) effect refers to a change in the rate of a chemical reaction on a magnetic surface at the Curie point T(C). For Ni catalysts, experiments suggest the effect is related to a sudden increase in segregated surface C, a strong catalytic poison, at temperatures below T(C). However, the connection between magnetism and surface segregation is not understood. Using density functional theory and spin-dynamics simulations, we show that the solubility of C in Ni is significantly reduced in the ferromagnetic state, because C suppresses Ni magnetism and thereby increases the heat of solution. This explains the observed increase in C segregation and the reduced catalytic activity below T(C).     

A first principle study on the magnetic properties of Cu2O surfaces

Spin-polarized density functional theory calculations were performed to investigate the magnetism of bulk and Cu₂O surfaces. It is found that bulk Cu₂O, Cu/O-terminated Cu₂O(111) and (110) surfaces have no magnetic moment, while, the O-terminated Cu₂O(100) and polar O-terminated Cu₂O(111) surfaces have magnetism. For low index surfaces with cation and anion vacancy, we only found that the Cu vacancy on the Cu₂O(110) Cu/O-terminated surface can induce magnetism. For atomic and molecular oxygen adsorption on the low index surfaces, we found that atomic and molecular oxygen adsorption on the Cu-terminated Cu₂O(110) surface is much stronger than on the Cu/O-terminated Cu₂O(111) and Cu-terminated Cu₂O(100) surfaces. More interesting, O and O₂ adsorption on the surface of Cu/O terminated Cu₂O(111) and O₂ adsorption on the Cu-terminated Cu₂O(110) surface can induce weak ferromagnetism. In addition, we analysis origin of Cu₂O surfaces with magnetism from density of state, the surface ferromagnetism possibly due to the increased 2p–3d hybridization of surface Cu and O atoms. This is radically different from other systems previously known to exhibit point defect ferromagnetism, warranting a closer look at the phenomenon.     

A NEW METHOD TO ENHANCE THE MAGNETISM OF Fe OVERLAYER ON GaAs(100): SULFUR PASSIVATION USING CH3CSNH2

Ferromagnetic resonance (FMR) has been used to investigat the magnetism of Fe overlayer on S-passivated GaAs(lO0) pretreated by CH₃CSNH₂. Comparing with the magnetism of Fe overlayer on clean GaAs(100), we find that sulfur passivation can prevent Aa diffusion into Fe overlayer and weaken the interaction of As and Fe. It results in enhancing the magnetism of Fe overlayer on GaAs(100). We also investigate the effects of the pre-annealing of S- pasaivated GaAs(100) substrate on the magnetism of Fe overlayers. The results show that the maximum effective magnetization can be obtained at annealing temperature of 400℃. According to the experimental results of synchrotron radiation photoemission, it can be explained by the change of chemical composition and surface structure of the passivation layer on GaAs(100) surface after the annealing.     

Spin-resolved inverse photoemission of ferromagnetic surfaces

Inverse photoemission (IPE) with spin-polarized electrons provides a way to measure separately the exchange-split majority and minority bands in ferromagnets above the Fermi level. Consequently spin-resolved IPE turns out to be an outstanding technique for obtaining information on surface magnetism: the magnetization of the topmost atomic layer may be investigated by measuring the exchange splitting of electronic states that are localized within the surface layer. Theoretical models of ferromagnetism may be tested by observing the temperature behavior of bands which contribute to the ferromagnetism of the material. The magnetic coupling of an adsorbate to the ferromagnetic substrate may be studied by probing adsorbate-induced bands. Results for the Ni(110) surface serve as an illustration to discuss the status of spin-resolved IPE and its application to the field of surface magnetism.     

磁二向色性光电发射

磁二向色性光电发射（ Ｍ Ｄ Ｐ Ｅ） 技术是结合光电子能谱和磁二向色性技术的磁学测量方法,近年来已成为研究表面、界面和薄膜等低维体系磁性的重要手段。本文概述了其基本原理和实验方法,着重探讨几种 Ｍ Ｄ Ｐ Ｅ 效应的产生及其理论解释,并介绍了 Ｍ Ｄ Ｐ Ｅ 在磁性过渡金属、稀土金属低维体系中的应用。     

Correlations between magnetic properties and bond formation in Rh-MgO(0 0 1)

We present the results of first principles calculations for the magnetism of Rh adlayers on MgO(0 0 1), at three different adsorption sites and three different coverages, corresponding to 1, 1/2 and 1/8 monolayers. Finite magnetization is found in all cases except that of one Rh monolayer above the oxygen site, which is also the most stable. We examine how the magnetization changes as a function of the Rh-surface distance and relate this to changes in the real-space charge density and in the density of states (DOS) as the Rh adlayer interacts with the surface. We find that increasing either the Rh-Rh interaction strength or the Rh-surface interaction strength leads to reduced magnetization, while increasing the former drives a crossover from localized (atomic) to itinerant magnetism. Neither the magnetic transition itself, nor the localized-to-itinerant magnetism crossover, is found to be directly related to the formation of Rh-surface bonds. From a practical point of view, we predict that magnetism in the Rh-MgO(0 0 1) system is most likely to be found experimentally at reduced coverages and at low temperatures.     

Effect of ion beam irradiation on magnetism of Fe(100) outermost surfaces studied by spin-polarized ion scattering spectroscopy

We study the effect of 2 keV Ar⁺ ion beam irradiation (IBI) on the outermost surface magnetism of an Fe(100) film by spin-polarized ion scattering spectroscopy (SP-ISS). We found that the coercivity of the outermost surface is enhanced with IBI. On the other hand, spin polarization is independent of IBI. These effects of IBI on surface magnetism are discussed in terms of morphology and atomic arrangement of the surface analyzed by ISS and reflection high-energy electron diffraction. The variation of coercivity with respect to the average iron film thickness d followed a power law d^? n with the assumption that d is linearly dependent on the IBI time.     

Magnetic and structural properties of Fe(110)/Ag(111) and Fe(100)/Ag(100) multilayers

A comparison of the magnetic and structural properties and growth characteristics between Fe(110)/Ag(111) and Fe(100)/Ag(100) multilayers is presented. The two types of multilayers were made of the same constituent materials but with different oricutations, allowing us to examine the interesting interplay between structure and magnetism. We found fundamentally different magnetic properties including magnetocrystalline anisotropy and surface/interface and thin film magnetism for the two types of multilayers, and their origins were discussed. Presently at the Naval Research Laboratory. Presently at Argonne National Laboratory.