Magnetism of 3d transition metal atoms on W(001): submonolayer films

We have investigated random submonolayer films of 3d transition metals on W(001). The tight-binding linear muffin-tin orbital method combined with the coherent potential approximation was employed to calculate the electronic structure of the films. We have estimated local magnetic moments and the stability of different magnetic structures, namely the ferromagnetic order, the disordered local moments and the non-magnetic state, by comparing the total energies of the corresponding systems. It has been found that the magnetic moments of V and Cr decrease and eventually disappear with decreasing coverage. On the other hand, Fe retains approximately the same magnetic moment throughout the whole concentration range from a single impurity to the monolayer coverage. Mn is an intermediate case between Cr and Fe since it is non-magnetic at very low coverages and ferromagnetic otherwise.Comment: 5 pages, 3 figures in 6 files; presented at ICN&T 2006, Basel, Switzerlan

Interstitial Mn in (Ga,Mn)As: Binding energy and exchange coupling

We present ab initio calculations of total energies of Mn atoms in various interstitial positions. The calculations are performed by the full-potential linearized plane-wave method. The minimum energy is found for tetrahedral T(As4) position, but the energy of the T(Ga4) site differs by only a few meV. The T(Ga4) position becomes preferable in the p-type materials. In samples with one substitutional and one interstitial Mn the Mn atoms tend to form close pair with antiparallel magnetic moments. We also use the spin-splitting of the valence band to estimate the exchange coupling Jpd for various positions of Mn. It is the same for the substitutional and T(As4) position and it is only slightly reduced for the T(Ga4) position. The hybridization of Mn d-states with six next-nearest neighbors of the interstitial Mn explains the insensitivity of Jpd to the position of Mn.Comment: 6 pages, 3 figures, 3 tables, submitted to the Physical Review

Chemical ordering and composition fluctuations at the (001) surface of the Fe-Ni Invar alloy

We report on a study of (001) oriented fcc Fe-Ni alloy surfaces which combines first-principles calculations and low-temperature STM experiments. Density functional theory calculations show that Fe-Ni alloy surfaces are buckled with the Fe atoms slightly shifted outwards and the Ni atoms inwards. This is consistent with the observation that the atoms in the surface layer can be chemically distinguished in the STM image: brighter spots (corrugation maxima with increased apparent height) indicate iron atoms, darker ones nickel atoms. This chemical contrast reveals a c2x2 chemical order (50% Fe) with frequent Fe-rich defects on Invar alloy surface. The calculations also indicate that subsurface composition fluctuations may additionally modulate the apparent height of the surface atoms. The STM images show that this effect is pronounced compared to the surfaces of other disordered alloys, which suggests that some chemical order and corresponding concentration fluctuations exist also in the subsurface layers of Invar alloy. In addition, detailed electronic structure calculations allow us to identify the nature of a distinct peak below the Fermi level observed in the tunneling spectra. This peak corresponds to a surface resonance band which is particularly pronounced in iron-rich surface regions and provides a second type of chemical contrast with less spatial resolution but one that is essentially independent of the subsurface composition.Comment: 7 pages, 5 figure

Prospect for room temperature tunneling anisotropic magnetoresistance effect: density of states anisotropies in CoPt systems

Tunneling anisotropic magnetoresistance (TAMR) effect, discovered recently in (Ga,Mn)As ferromagnetic semiconductors, arises from spin-orbit coupling and reflects the dependence of the tunneling density of states in a ferromagnetic layer on orientation of the magnetic moment. Based on ab initio relativistic calculations of the anisotropy in the density of states we predict sizable TAMR effects in room-temperature metallic ferromagnets. This opens prospect for new spintronic devices with a simpler geometry as these do not require antiferromagnetically coupled contacts on either side of the tunnel junction. We focus on several model systems ranging from simple hcp-Co to more complex ferromagnetic structures with enhanced spin-orbit coupling, namely bulk and thin film L1$_0$-CoPt ordered alloys and a monatomic-Co chain at a Pt surface step edge. Reliability of the predicted density of states anisotropies is confirmed by comparing quantitatively our ab initio results for the magnetocrystalline anisotropies in these systems with experimental data.Comment: 4 pages, 2 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

Microscopic analysis of the valence band and impurity band theories of (Ga,Mn)As

We analyze microscopically the valence and impurity band models of ferromagnetic (Ga,Mn)As. We find that the tight-binding Anderson approach with conventional parameterization and the full potential LDA+U calculations give a very similar picture of states near the Fermi energy which reside in an exchange-split sp-d hybridized valence band with dominant orbital character of the host semiconductor; this microscopic spectral character is consistent with the physical premise of the k.p kinetic-exchange model. On the other hand, the various models with a band structure comprising an impurity band detached from the valence band assume mutually incompatible microscopic spectral character. By adapting the tight-binding Anderson calculations individually to each of the impurity band pictures in the single Mn impurity limit and then by exploring the entire doping range we find that a detached impurity band does not persist in any of these models in ferromagnetic (Ga,Mn)As.Comment: 29 pages, 25 figure

Disorder effects in diluted ferromagnetic semiconductors

Carrier induced ferromagnetism in diluted III-V semi-conductor is analyzed within a two step approach. First, within a single site CPA formalism, we calculate the element resolved averaged Green's function of the itinerant carrier. Then using a generalized RKKY formula we evaluate the Mn-Mn long-range exchange integrals and the Curie temperature as a function of the exchange parameter, magnetic impurity concentration and carrier density. The effect of the disorder (impurity scattering) appears to play a crucial role. The standard RKKY calculation (no scattering processes), strongly underestimate the Curie temperature and is inappropriate to describe magnetism in diluted magnetic semi-conductors. It is also shown that an antiferromagnetic exchange favors higher Curie temperature.Comment: tex file + 4 .eps figures are included. submited to PR