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

Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory

The magnetocrystalline anisotropy energy E(anis) of free-standing monolayers and thin films of Fe and Ni is determined using two different semi-empirical schemes. Within a tight-binding calculation for the 3d bands alone, we analyze in detail the relation between bandstructure and E(anis), treating spin-orbit coupling non-pertubatively. We find important contributions to E(anis) due to the lifting of band degeneracies near the Fermi level by SOC. The important role of degeneracies is supported by the calculation of the electron temperature dependence of the magnetocrystalline anisotropy energy, which decreases with the temperature increasing on a scale of several hundred K. In general, E(anis) scales with the square of the SOC constant. Including 4s bands and s-d hybridization, the combined interpolation scheme yields anisotropy energies that quantitatively agree well with experiments for Fe and Ni monolayers on Cu(001). Finally, the anisotropy energy is calculated for systems of up to 14 layers. Even after including s-bands and for multilayers, the importance of degeneracies persists. Considering a fixed fct-Fe structure, we find a reorientation of the magnetization from perpendicular to in-plane at about 4 layers. For Ni, we find the correct in-plane easy-axis for the monolayer. However, since the anisotropy energy remains nearly constant, we do not find the experimentally observed reorientation.Comment: 15 pages, Revtex, 15 postscript figure

Fine-tuning of canted magnetization in stepped Fe films through thickness variation, Au capping, and quantum confinement

This is the final version. Available from the American Physical Society via the DOI in this record. We present a joint experimental and theoretical study that demonstrates how to efficiently control a canted state of magnetization in Fe films grown on Ag(001) vicinal surface and precisely characterize it with the magneto-optical Kerr effect. It is shown that by employing different mechanisms to tune the magnetization tilting angle, any magnetization orientation within the plane perpendicular to the step edges can be achieved. In particular, increasing the Fe film thickness leads to continuous rotation of the magnetization easy axis towards the film surface and the sense of this rotation in uncovered films is opposite to that in films covered with Au. Another tuning mechanism is provided by oscillatory changes of the tilting angle at low temperatures due to formation of quantum well states in Fe films. The observed canting of magnetization is explained within a phenomenological model by an interplay of the shape anisotropy and two magnetocrystalline anisotropy terms, perpendicular and step-induced anisotropies, which results in an effective uniaxial magnetic anisotropy. The fitted thickness dependencies of the anisotropy constants accurately reproduce experimental variations of the tilting angle with both Fe and Au thicknesses as well as transient changes of the magnetization orientation in ultrathin Fe films upon sub-monolayer Au coverage, observed with spin-polarized low energy electron microscopy.Office of Science, Office of Basic Energy Sciences, of the US Department of Energ

Exact exchange potential evaluated solely from occupied Kohn-Sham and Hartree-Fock solutions

The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the Hartree-Fock-like equation and the Kohn-Sham-like equation, the former used for the initial approximation to v_x and the latter - for increments of ES and OS due to subsequent changes of v_x. Thus, solution of the differential equations for OS, used by Kummel and Perdew (KP) [Phys. Rev. Lett. 90, 043004 (2003)], is avoided. The iterated exchange potential, expressed in terms of ES and OS, is improved by modifying ES at odd iteration steps and OS at even steps. The modification formulas are related to the OEP equation (satisfied at convergence) written as the condition of vanishing density shift (DS) - they are obtained, respectively, by enforcing its satisfaction through corrections to approximate OS and by determining optimal ES that minimize the DS norm. The proposed method, successfully tested for several closed-(sub)shell atoms, from Be to Kr, within the DFT exchange-only approximation, proves highly efficient. The calculations using pseudospectral method for representing orbitals give iterative sequences of approximate exchange potentials (starting with the Krieger-Li-Iafrate approximation) that rapidly approach the exact v_x so that, for Ne, Ar and Zn, the corresponding DS norm becomes less than 10^{-6} after 13, 13 and 9 iteration steps for a given electron density. In self-consistent density calculations, orbital energies of 10^{-4} Hartree accuracy are obtained for these atoms after, respectively, 9, 12 and 12 density iteration steps, each involving just 2 steps of v_x iteration, while the accuracy limit of 10^{-6}--10^{-7} Hartree is reached after 20 density iterations.Comment: 21 pages, 5 figures, 3 table

Highly accurate numerical solution of Hartree–Fock equation with pseudospectral method for closed-shell atoms

AbstractThe Hartree–Fock (HF) equation for atoms with closed (sub)shells is transformed with the pseudospectral (PS) method into a discrete eigenvalue equation for scaled orbitals on a finite radial grid. The Fock exchange operator and the Hartree potential are obtained from the respective Poisson equations also discretized using the PS representation. The numerical solution of the discrete HF equation for closed-(sub)shell atoms from He to No is robust, fast and gives extremely accurate results, with the accuracy superior to that of the previous HF calculations. A very moderate number of 33 to 71 radial grid points is sufficient to obtain total energies with 14 significant digits and occupied orbital energies with 12 to 14 digits in numerical calculations using the double precision (64-bit) of the floating-point format.The electron density at the nucleus is then determined with 13 significant digits and the Kato condition for the density and s orbitals is satisfied with the accuracy of 11 to 13 digits. The node structure of the exact HF orbitals is obtained and their asymptotic dependence, including the common exponential decay, is reproduced very accurately. The accuracy of the investigated quantities is further improved by performing the PS calculations in the quadruple precision (128-bit) floating-point arithmetic which provides the total energies with 25 significant digits while using only 80 to 130 grid points.</jats:p

Gilbert damping in magnetic layered systems

The Gilbert damping constant present in the phenomenological Landau-Lifshitz-Gilbert equation describing the dynamics of magnetization is calculated for ferromagnetic metallic films as well as Co/nonmagnet (NM) bilayers. The calculations are done within a realistic nine-orbital tight-binding model including spin-orbit coupling. The convergence of the damping constant expressed as a sum over the Brillouin zone is remarkably improved by introducing finite temperature into the electronic occupation factors and subsequent summation over the Matsubara frequencies. We investigate how the Gilbert damping constant depends on the ferromagnetic film thickness as well as on the thickness of the nonmagnetic cap in Co/NM bilayers (NM=Cu, Pd, Ag, Pt, and Au). The obtained theoretical dependence of the damping constant on the electron-scattering rate, describing the average lifetime of electronic states, varies substantially with the ferromagnetic film thickness and it differs significantly from the dependence for bulk ferromagnetic metals. The presence of nonmagnetic caps is found to largely enhance the magnetic damping in Co/NM bilayers in accordance with experimental data. Unlike Cu, Ag, and Au a particularly strong enhancement is obtained for Pd and Pt caps. This is attributed to the combined effect of the large spin-orbit couplings of Pd and Pt and the simultaneous presence of d states at the Fermi level in these two metals. The calculated Gilbert damping constant also shows an oscillatory dependence on the thicknesses of both ferromagnetic and nonmagnetic parts of the investigated systems which is attributed to quantum-well states. Finally, the expression for contributions to the damping constant from individual atomic layers is derived. The obtained distribution of layer contributions in Co/Pt and Co/Pd bilayers proves that the enhanced damping which affects the dynamics of the magnetization in the Co film originates mainly from a region within the nonmagnetic part of the bilayer. Such a nonlocal damping mechanism, related to spin pumping, is almost absent in other investigated bilayers: Co/Cu, Co/Ag, and Co/Au