Theoretical study of the magnetic moments and anisotropy energy of CoRh nanoparticles

The role of size, structure and chemical order on the magnetic moments and magnetic anisotropy energy (MAE) of CoRh nanoparticles are studied in the framework of a self-consistent real-space tight-binding method. Our results show that a Rh core in a geometry having a large surface/volume ratio and with Co–Rh mixing at the interface is the most likely chemical arrangement. A local analysis reveals that the orbital and spin moments at the Co–Rh interface are largely responsible for the increase of the magnetic moments and magnetic anisotropy. Moreover, the local moments induced at the Rh atoms, which amount to about 20% of the moment per Co atom [ μ_Rh = (0.2–0.3) μ_B] and the orbital moments of Co atoms play a crucial role on the interpretation of experiment. The results are discussed in the context of the interplay between chemical order and magnetic properties.     

Electronic structure and magnetic properties of Co- and Mn-based Heusler alloys and thin films

The full-potential linearized augmented-plane-wave method is used to investigate the electronic structure of several Co- and Mn-based ferromagnetic Heusler alloys. It is shown that calculated lattice constants and spin magnetic moments are in good agreement with experimental values. Electronic structure of Ni₂MnGa(001) surface as well as Ni₂MnGa thin film on GaAs(001) substrate is also investigated. The changes of electronic structure and magnetic properties at surface are analyzed.     

First-principles study of CoO films on MnO (1 1 1): Stability and interfacial structure

Based on the generalized gradient approximation, full potential linearized augmented plane-wave (FP-LAPW) calculations have been performed to study the stability and the interfacial structure of CoO/MnO (1 1 1). The surface energy, the strain energy and the binding energy are calculated and discussed. The calculations revealed that the CoO/MnO (1 1 1) is a stable interface structure. Also examined were the electronic properties and the atomic spin magnetic moments of the interface. It was found that the interface exhibited half-metallic property and the atomic magnetic moments were obviously weakened at the interface for metal atoms compared with the corresponding magnetic moments in bulk material.     

Ab initio study on magnetism at GaN (100) and (101) surfaces

The magnetism of GaN (100) and (101) surfaces containing neutral intrinsic defects has been investigated using ab inito calculations. Ideal Ga-ended GaN (100) surfaces and (101) surfaces are nonmagnetic. After surface relaxation, an N-ended GaN (100) surface transforms to a Ga-end, which presents local magnetic moments being ferromagnetically coupled. Neutral gallium vacancies at the (100) surface bring about large magnetic moments, which are ferromagnetically coupled. The spin-polarization of 2p electrons of nitrogen atoms is responsible for the induced magnetic moments. Neutral nitrogen vacancies at the (101) surface induce a zero magnetic moment. Neutral gallium vacancies at the (101) surface might lead to an antiferromagnetic state.     

Atomic-layer resolved magnetic and electronic structure analysis of ni thin film on a Cu(001) surface by diffraction spectroscopy

Up until now there has been no direct method for detecting the electronic and magnetic structure of each atomic layer at the surface, which is an essential analysis technique for nanotechnology. For this purpose, we have developed a new method, diffraction spectroscopy, based on the photon energy dependence of the angular distribution of Auger electron emission. We have applied this method to analyze the magnetic structure of a Ni ultrathin film on a Cu(001) surface around the spin reorientation transition. Atomic-layer resolved x-ray absorption and magnetic circular dichroism spectra were obtained. Surface and interior core-level shifts and magnetic moments are determined for each atomic layer individually.     

Surface magnetism of Sc-substituted Ba-M hexaferrites

A technique of simultaneous gamma-ray, x-ray, and electron Mössbauer spectroscopy is used to study the magnetic structure of the surface layer with direct comparison to the magnetic structure inside single crystal samples of hexagonal Ba-M ferrites, in which part of the iron ions have been replaced by diamagnetic Sc ions (chemical formula BaFe_12?δ Sc_δO₉). It is found that when the diamagnetic Sc ions are introduced into the crystal lattice of BaFe_12?δ Sc_δO₁₉ at concentrations (x=0.4 and 0.6) far below the level at which the collinear magnetic structure inside the sample is destroyed, a macroscopic layer of thickness ～300 nm develops on the surface, in which the magnetic moments of the iron ions are oriented noncollinearly with respect to the moments inside the sample. The deviation 〈θ〉 of the magnetic moments in BaFe_11.6Sc_0.4O₁₉ was 10° ± 62° for x=0.4, and when the Sc concentration was raised to 0.6, the angle 〈θ〉 increased to 17° ± 62°. The noncollinear magnetic structure in the surface layer in these crystals develops because of further reduction in the energy of the exchange interactions owing to the presence of a “defect,” such as the surface. For the first time, therefore, an anisotropic surface layer whose magnetic properties differ from those in the interior of a sample has been observed experimentally in ferromagnetic crystals, as predicted by Néel [L. Néel, Phys. Radium. 15, 225 (1954)].     

Structural, electronic, and magnetic properties of bcc iron surfaces

Trends in atomic multilayer relaxations, surface energy, electronic work function, and magnetic structure of several low-Miller-index surfaces of iron are investigated employing density functional theory total energy calculations. The calculated topmost layer relaxations reproduce well the experimental contractions and their variation with the surface crystallographic orientation, and surface roughness. The multilayer relaxation sequences correlate with the reduced coordination in surface layers and can be explained in terms of a simple electrostatic picture. The surface energies scale almost linearly with the surface roughness. They agree well with the experimental surface tensions and show a small anisotropy in agreement with predictions based on measurements for other metals. The equilibrium shape of a bcc Fe crystal is determined and discussed. The work function anisotropy is calculated and rationalized in terms of changes in the valence charge distribution. Significantly increased local magnetic moments of atoms in the surface region are determined. The correlation between the anisotropy of the surface magnetic moments and atomic coordination in the outermost layers is demonstrated to follow a simple rule.     

Investigations of the magnetic structure of the surface and volume of aluminum-substituted Sr-M type hexaferrites

The magnetic structure of the surface layer of single crystals of hexagonal ferrites of the type Sr-M (SrFe₁₂O₁₉) in which some iron ions are replaced by diamagnetic Al ions is investigated, in direct comparison with the magnetic structure in the bulk of the sample, by the method of simultaneous gamma, x-ray, and electron Mössbauer spectroscopy. It is found that under conditions of diamagnetic dilution of the magnetic lattice of hexagonal ferrites of the type Sr-M by Al ions, a layer ~200 nm thick in which the orientation of the magnetic moments is not collinear with the direction of the moments in the bulk of the sample is observed on the surface of SrFe_10.2Al_1.8O₁₉ crystals. Thus a “transitional” surface layer has been observed on macroscopic ferromagnetic crystals.     

Supported fe nanoclusters: evolution of magnetic properties with cluster size

Using a density functional approach, we study structural and magnetic properties of small Fe(n) clusters (n相似文献   

Size and thickness effect on magnetic structures of maghemite hollow magnetic nanoparticles

The effect of surface anisotropy on the magnetic ground state of hollow maghemite nanoparticles is investigated using atomistic Monte Carlo simulation. The computer modeling is carried on hollow nanostructures as a function of size and shell thickness. It is found that the large contribution of the surface anisotropy imposes a “throttled” spin structure where the moments located at the outer surface tend to orient normal to the surface while those located at the inner surface appear to be more aligned. For increasing values of surface anisotropy in the frame of a radial model, the magnetic moments become radially oriented either inward or outward giving rise to a “hedgehog” configuration with nearly zero net magnetization. We also show the effect of the size of hollow nanoparticle on the spin behavior where the spin non-collinearity increases (for fixed value of surface anisotropy) as the diameter of the hollow nanoparticle increases due to the significant increase in surface-to-volume ratio, the thickness being constant. Moreover, the thickness of the hollow nanoparticle shell influences the spin configuration and thus the relation between surface anisotropy and the size or the thickness of the hollow nanoparticle is established.     

Parallel versus antiparallel interfacial coupling in exchange biased Co/FeF2

By using the surface and element specificity of soft x-ray magnetic dichroism we provide direct experimental evidence for two different types of interfacial uncompensated Fe moments in exchange biased Co/FeF2 bilayers. Some moments are pinned and coupled antiparallel to the ferromagnet (FM). They give rise to a positive exchange bias and vanish above T(N) = 78 together with the antiferromagnet (AF) order. Other interfacial Fe moments are unpinned and coupled parallel to the FM. They persist up to 300 K and give rise to magnetic order at the AF surface even above T(N) .     

The Role of Intermixing in the Phase Determination of the Interlayer Exchange Coupling in Multilayers: Application to Fe-Cr Superlattices

The phase of the short-range interlayer exchange coupling oscillations in Fe n Cr m superlattices is expressed in terms of the intermixing at the Fe-Cr as well as at the Cr-Fe interfaces. The interdiffusion is modeled through stochastic algorithms, which presupposes floating of the atoms on the surface of the sample during the epitaxial growth. It automatically leads to the different chemical and magnetic structure of Fe on Cr and Cr on Fe interfaces. Self-consistent calculations of the magnetic moments are performed on the basis of the periodic Anderson model. Although short-range (2 monolayers (ML)) oscillations of exchange coupling were detected for all considered structures, its amplitude and phase strongly depend on the interface alloying. Introduction of the same intermixing at both interfaces does not change the phase as compared to the ideal superlattices with sharp interfaces. However different interdiffusion leads to the ~ -phase shift in accordance with experimental results for the Fe-Cr-Fe trilayers grown on an Fe whiskers. Distribution of magnetic moments on Fe atoms contains several distinct peaks but their position and relative area weakly depend on the alloying and interlayer exchange coupling in the superlattice. On the contrary, magnetic moments on Cr atoms are very sensitive to the intermixing and their behavior determines the strength and the phase of exchange coupling oscillations.     

Molecular-Dynamics Approach to the Magnetic Structure of Competing Magnetic Alloys: Fe-Cr Alloys

A molecular dynamics (MD) approach which determines automatically the complex magnetic structures in itinerant electron systems is applied to Fe-Cr alloys with use of 250 atoms in a MD unit cell (5×5×5 bcc lattice). It is demonstrated that the Fe-Cr alloys show various complex magnetic structures due to competing interactions: the collinear ferromagnetism (F) of matrix Fe with antiparallel Cr moments beyond 80 at.% Fe, the coexistence of non-collinear structure of Cr and collinear F of Fe between 50 and 75 at.% Fe, the coexistence of broken antiferromagnetism (AF) of Cr and the F of Fe between 25 and 45 at.% Fe, the coexistence of F of Fe and antiferromagnetic long-range order of Cr around 20 at.% Fe, the AF of Cr matrix with non-collinear Fe moments (spin-glass like structure) between 5 and 15 at.% Fe, and the AF below 5 at.% Fe. In the concentration region between 5 and 20 at.% Fe, ferromagnetic Fe pairs which are stabilized with different amplitudes of local moments are found. The magnetic phase diagram and calculated magnetic moments are shown to be consistent with the neutron, Mössbauer, and photoemission experiments.     

Electronic structure and magnetism of R(Fe,Si)12 (R = Y, Nd)

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12 compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic moments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total magnetic moments of RFe10Si2 (R = Y, Nd) are larger than those of RFe10M2 (M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the magnetic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduction of Si atoms according to spin fluctuation of DOS at Fermi level.     

Noncollinear magnetic ordering in a magnetic dimer supported on a metallic substrate

Self-consistent electronic structure calculations for a magnetic dimer supported on a metal surface are performed on the basis of the microscopic Hamiltonian for itinerant electrons. The possibility of a noncollinear ground state in the absence of spin-orbit interaction and magnetic frustration is shown. The effective exchange interaction of moments is determined by the number of quasi-localized d-electrons per atom and, in general, is not described by the Heisenberg model.     

Phase diagram of a two-dimensional square lattice of magnetic particles with perpendicular anisotropy

The ground state of an array of small single-domain magnetic particles having perpendicular anisotropy and forming a square two-dimensional lattice is studied in the presence of a magnetic field. The stability of some basic states with respect to nonuniform perturbations is analyzed in a linear approximation, and analytical model calculations and numerical simulation are used for an analysis. The entire set of states at various anisotropy constants and magnetic fields is considered when a field is normal to the array plane. Two main classes of states are possible for an infinite system, namely, collinear and noncollinear states. For collinear states, the magnetic moments of all particles are normal to the array plane. At a sufficiently high anisotropy, a wide class of collinear states exists. At low fields, a staggered antiferromagnetic order of magnetic moments takes place. An increase in the magnetic field causes an unsaturated state, and this state transforms into a saturated (ferromagnetic) state with a parallel orientation of the magnetic moments of all particles at a sufficiently high field. At a lower anisotropy, the ground state of the system is represented by noncollinear states, which include a complex four-sublattice structure for the components of the magnetic moments in the array plane and a nonzero projection of the magnetic moments of the particles onto the field direction. A phase diagram is plotted for the states of an array of anisotropic magnetic particles in the anisotropy constant-magnetic field coordinates. For a finite array of particles, sample boundaries are shown to play a significant role, which is particularly important for noncollinear states. As a result of the effect of the boundaries at a moderate field or anisotropy, substantially heterogeneous noncollinear states with a heterogeneity size comparable with the sample size can appear in the system.     

Magnetic characteristics of Au–Mn nanowires

The quantum properties of Au–Mn nanowires are analyzed theoretically from first principles. The emergence of magnetic properties in these nanowires, consisting of nonmagnetic elements, is demonstrated. It is shown that the manganese atoms carry fairly large magnetic moments (～4.3 μ_B), although crystalline Mn is a paramagnet. Analysis of the electronic structure of these bimetallic nanowires indicates that the magnetic moments at the Mn atoms arise owing to the formation of a complicated structure of hybrid orbitals. Furthermore, it is found that the antiferromagnetic state in Au–Mn nanowires is stabilized by the occurrence of indirect exchange interaction between Mn atoms.     

Electronic and magnetic properties of free and supported transition metal clusters

The spin-polarized relativistic version of the multiple scattering or the Korringa–Kohn–Rostoker method for electronic structure calculations has been used to study the electronic and magnetic properties of free and supported transition metal clusters. Corresponding results are presented for the spin- and spin–orbit-induced orbital magnetic moments in free Fe and FePt clusters. For both systems a pronounced enhancement is found for the spin as well as for the orbital moments compared with the corresponding bulk value which diminishes in an oscillatory fashion with increasing cluster size. Corresponding investigations on small Co clusters deposited on a Pt (111) surface also revealed a strong dependence of the magnetic properties on the cluster size and shape. A comparison of our theoretical results with available experimental data led to rather satisfying agreement.     

Diffraction studies of the crystalline and magnetic structures of γ-Fe2O3 iron oxide nanostructured in porous glass

The crystalline and magnetic structures of γ-Fe₂O₃ maghemite synthesized in porous glass in the form of nanoparticles with a mean diameter of 106(2) Å have been determined by the neutrons and synchrotron radiation diffraction methods. Nanostructured maghemite with the spinel structure has vacancies in the octahedral and tetrahedral positions. The magnetic structure corresponds to the usual ferrimagnetic type. The measured magnetic moments are much lower than the moments in a usual sample. Moreover, the moments are strongly different in the octahedral and tetrahedral positions; this difference is explained by the difference in the exchange interaction for moments in different positins.     

Effect of atomic impurities on the helical surface states of the topological insulator Bi2Te3

The effect of atomic impurities including N, O, Na, Ti and Co on the surface states of the topological insulator (TI) Bi(2)Te(3) is studied using pseudopotential first principles methods. The robustness of the TI surface states is particularly investigated against magnetic and non-magnetic atomic adsorption by calculating the electronic band structure, charge transfer, and magnetic moments. Interestingly, it is found that a non-magnetic nitrogen atom has produced a residual magnetic moment and opens a gap in the surface states whereas Na and O atoms preserve the Dirac-like dispersion. The charge transfer from the adatoms produces an electric dipole field that causes Rashba splitting in the surface bands. For atomic impurities with 3d orbitals (Ti and Co), the TI surface states are destroyed and two spin-resolved resonance peaks are developed near the Fermi level in the DOS.