Failure of mean-field approach in out-of-equilibrium Anderson model

To explore the limitations of the mean field approximation, frequently used in \textit{ab initio} molecular electronics calculations, we study an out-of-equilibrium Anderson impurity model in a scattering formalism. We find regions in the parameter space where both magnetic and non-magnetic solutions are stable. We also observe a hysteresis in the non-equilibrium magnetization and current as a function of the applied bias voltage. The mean field method also predicts incorrectly local moment formation for large biases and a spin polarized current, and unphysical kinks appear in various physical quantities. The mean field approximation thus fails in every region where it predicts local moment formation.Comment: 5 pages, 5 figure

Non-equilibrium transport theory of the singlet-triplet transition: perturbative approach

We use a simple iterative perturbation theory to study the singlet-triplet (ST) transition in lateral and vertical quantum dots, modeled by the non-equilibrium two-level Anderson model. To a great surprise, the region of stable perturbation theory extends to relatively strong interactions, and this simple approach is able to reproduce all experimentally-observed features of the ST transition, including the formation of a dip in the differential conductance of a lateral dot indicative of the two-stage Kondo effect, or the maximum in the linear conductance around the transition point. Choosing the right starting point to the perturbation theory is, however, crucial to obtain reliable and meaningful results

Ab-initio spin dynamics applied to nanoparticles: canted magnetism of a finite Co chain along a Pt(111) surface step edge

In order to search for the magnetic ground state of surface nanostructures we extended first principles adiabatic spin dynamics to the case of fully relativistic electron scattering. Our method relies on a constrained density functional theory whereby the evolution of the orientations of the spin-moments results from a semi-classical Landau-Lifshitz equation. This approach is applied to a study of the ground state of a finite Co chain placed along a step edge of a Pt(111) surface. As far as the ground state spin orientation is concerned we obtain excellent agreement with the experiment. Furthermore we observe noncollinearity of the atom-resolved spin and orbital moments. In terms of magnetic force theorem calculations we also demonstrate how a reduction of symmetry leads to the existence of canted magnetic states.Comment: 4 pages, ReVTeX + 3 figures (Encapsulated Postscript), submitted to PR

Theory of anisotropic Rashba splitting of surface states

We investigate the surface Rashba effect for a surface of reduced in-plane symmetry. Formulating a k.p perturbation theory, we show that the Rashba splitting is anisotropic, in agreement with symmetry-based considerations. We show that the anisotropic Rashba splitting is due to the admixture of bulk states of different symmetry to the surface state, and it cannot be explained within the standard theoretical picture supposing just a normal-to-surface variation of the crystal potential. Performing relativistic ab initio calculations we find a remarkably large Rashba anisotropy for an unreconstructed Au(110) surface that is in the experimentally accessible range.Comment: 4 pages, 5 figure

Ab initio study of canted magnetism of finite atomic chains at surfaces

By using ab initio methods on different levels we study the magnetic ground state of (finite) atomic wires deposited on metallic surfaces. A phenomenological model based on symmetry arguments suggests that the magnetization of a ferromagnetic wire is aligned either normal to the wire and, generally, tilted with respect to the surface normal or parallel to the wire. From a first principles point of view, this simple model can be best related to the so--called magnetic force theorem calculations being often used to explore magnetic anisotropy energies of bulk and surface systems. The second theoretical approach we use to search for the canted magnetic ground state is first principles adiabatic spin dynamics extended to the case of fully relativistic electron scattering. First, for the case of two adjacent Fe atoms an a Cu(111) surface we demonstrate that the reduction of the surface symmetry can indeed lead to canted magnetism. The anisotropy constants and consequently the ground state magnetization direction are very sensitive to the position of the dimer with respect to the surface. We also performed calculations for a seven--atom Co chain placed along a step edge of a Pt(111) surface. As far as the ground state spin orientation is concerned we obtain excellent agreement with experiment. Moreover, the magnetic ground state turns out to be slightly noncollinear.Comment: 8 pages, 5 figures; presented on the International Conference on Nanospintronics Design and Realizations, Kyoto, Japan, May 2004; to appear in J. Phys.: Cond. Matte

Magnetic properties of Quantum Corrals from first principles calculations

We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corral and the possibility of the appearance of spin--polarized states. In order to classify the peaks in the calculated density of states with orbital quantum numbers we analyzed the problem in terms of a simple quantum mechanical circular well model. This model is also used to estimate the behaviour of the magnetization and energy with respect to the radius of the circular corral. The calculations are performed fully relativistically using the embedding technique within the Korringa-Kohn-Rostoker method.Comment: 14 pages, 9 figures, submitted to J. Phys. Cond. Matt. special issue on 'Theory and Simulation of Nanostructures

Magnetism in systems with various dimensionality: A comparison between Fe and Co

A systematic ab initio study is performed for the spin and orbital moments and for the validity of the sum rules for x-ray magnetic circular dichroism for Fe systems with various dimensionality (bulk, Pt-supported monolayers and monatomic wires, free-standing monolayers and monatomic wires). Qualitatively, the results are similar to those for the respective Co systems, with the main difference that for the monatomic Fe wires the term in the spin sum rule is much larger than for the Co wires. The spin and orbital moments induced in the Pt substrate are also discussed.Comment: 4 page

Thermally activated magnetization reversal in monoatomic magnetic chains on surfaces studied by classical atomistic spin-dynamics simulations

We analyze the spontaneous magnetization reversal of supported monoatomic chains of finite length due to thermal fluctuations via atomistic spin-dynamics simulations. Our approach is based on the integration of the Landau-Lifshitz equation of motion of a classical spin Hamiltonian at the presence of stochastic forces. The associated magnetization lifetime is found to obey an Arrhenius law with an activation barrier equal to the domain wall energy in the chain. For chains longer than one domain-wall width, the reversal is initiated by nucleation of a reversed magnetization domain primarily at the chain edge followed by a subsequent propagation of the domain wall to the other edge in a random-walk fashion. This results in a linear dependence of the lifetime on the chain length, if the magnetization correlation length is not exceeded. We studied chains of uniaxial and tri-axial anisotropy and found that a tri-axial anisotropy leads to a reduction of the magnetization lifetime due to a higher reversal attempt rate, even though the activation barrier is not changed.Comment: 2nd version contains some improvements and new Appendi