Magnetoelastic mechanism of spin-reorientation transitions at step-edges

The symmetry-induced magnetic anisotropy due to monoatomic steps at strained Ni films is determined using results of first - principles relativistic full-potential linearized augmented plane wave (FLAPW) calculations and an analogy with the N\'eel model. We show that there is a magnetoelastic anisotropy contribution to the uniaxial magnetic anisotropy energy in the vicinal plane of a stepped surface. In addition to the known spin-direction reorientation transition at a flat Ni/Cu(001) surface, we propose a spin-direction reorientation transition in the vicinal plane for a stepped Ni/Cu surface due to the magnetoelastic anisotropy. We show that with an increase of Ni film thickness, the magnetization in the vicinal plane turns perpendicular to the step edge at a critical thickness calculated to be in the range of 16-24 Ni layers for the Ni/Cu(1,1,13) stepped surface.Comment: Accepted for publication in Phys. Rev.

Quantum Monte Carlo simulation of thin magnetic films

The stochastic series expansion quantum Monte Carlo method is used to study thin ferromagnetic films, described by a Heisenberg model including local anisotropies. The magnetization curve is calculated, and the results compared to Schwinger boson and many-body Green's function calculations. A transverse field is introduced in order to study the reorientation effect, in which the magnetization changes from out-of-plane to in-plane. Since the approximate theoretical approaches above differ significantly from each other, and the Monte Carlo method is free of systematic errors, the calculation provides an unbiased check of the approximate treatments. By studying quantum spin models with local anisotropies, varying spin size, and a transverse field, we also demonstrate the general applicability of the recent cluster-loop formulation of the stochastic series expansion quantum Monte Carlo method.Comment: 9 pages, 12 figure

Step-induced unusual magnetic properties of ultrathin Co/Cu films: ab initio study

We have performed ab initio studies to elucidate the unusual magnetic behavior recently observed in epitaxial Co films upon absorption of submonolayers of Cu and other materials. We find that a submonolayer amount of Cu on a stepped Co/Cu (100) film changes dramatically the electronic and magnetic structure of the system. The effect is mainly due to hybridization of Co and Cu $d$-electrons when copper forms a ``wire'' next to a Co step at the surface. As a result, a non-collinear arrangement of magnetic moments (switching of the easy axis) is promoted. [PACS 75.70.Ak,75.70.-i]Comment: 10 pages, RevTeX 3.0, 4 PostScript figures available on request from A. Bratkovsky at [email protected]

Sodium atoms and clusters on graphite: a density functional study

Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an adsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates a flat potential energy surface. Increased Na coverage results in a weak adsorbate-substrate interaction, which is evident in the larger separation from the surface in the cases of Na_3, Na_4, Na_5, and the (2x2) Na overlayer. The binding is weak for Na_2, which has a full valence electron shell. The presence of substrate modifies the structures of Na_3, Na_4, and Na_5 significantly, and both Na_4 and Na_5 are distorted from planarity. The calculated formation energies suggest that clustering of atoms is energetically favorable, and that the open shell clusters (e.g. Na_3 and Na_5) can be more abundant on graphite than in the gas phase. Analysis of the lateral charge density distributions of Na and Na_3 shows a charge transfer of about 0.5 electrons in both cases.Comment: 20 pages, 6 figure

Ferromagnetism and Temperature-Driven Reorientation Transition in Thin Itinerant-Electron Films

The temperature-driven reorientation transition which, up to now, has been studied by use of Heisenberg-type models only, is investigated within an itinerant-electron model. We consider the Hubbard model for a thin fcc(100) film together with the dipole interaction and a layer-dependent anisotropy field. The isotropic part of the model is treated by use of a generalization of the spectral-density approach to the film geometry. The magnetic properties of the film are investigated as a function of temperature and film thickness and are analyzed in detail with help of the spin- and layer-dependent quasiparticle density of states. By calculating the temperature dependence of the second-order anisotropy constants we find that both types of reorientation transitions, from out-of-plane to in-plane (``Fe-type'') and from in-plane to out-of-plane (``Ni-type'') magnetization are possible within our model. In the latter case the inclusion of a positive volume anisotropy is vital. The reorientation transition is mediated by a strong reduction of the surface magnetization with respect to the inner layers as a function of temperature and is found to depend significantly on the total band occupation.Comment: 10 pages, 8 figures included (eps), Phys Rev B in pres