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L. Szunyogh

Publications and source records attributed to L. Szunyogh.

At least 37 records · Page 2Linked to original sources

Interatomic exchange interactions in non-collinear magnets

We derive ab inito exchange parameters for general non-collinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropic-like term even in the absence of spin-orbit coupling, and that this term is large, for instance for collinear configuration in bcc Fe, whereas for fcc Ni it is quite small. We demonstrate that keeping this term leads to that one should consider a biquadratic effective spin Hamiltonian even in case of collinear arrangement. In non-collinear systems this term results in new tensor elements, that are important for exchange interactions at finite temperatures but they have less importance at low temperature. To illustrate our results in practice, we calculate for bcc Fe magnon spectra obtained from configuration dependent exchange parameters, where the configurations are determined by finite temperature effects. Our theory results in the same quantitative results as the finite temperature neutron scattering experiments.

cond-mat.mtrl-sci↗

Effects of composition and chemical disorder on the magnetocrystalline anisotropy of Fe_{x}Pt_{1-x} alloys

We perform first principles calculations of the magnetocrystalline anisotropy energy (MAE) of the L1_{0}-like Fe_{x}Pt_{1-x} samples studied experimentally by Barmak and co-workers in [J. Appl. Phys. 98 (2005) 033904]. The variation of composition and long-range chemical order in the samples was studied in terms of the coherent potential approximation. In accordance with experimental observations, we find that, in the presence of long-range chemical disorder, Fe-rich samples exhibit a larger MAE than stoichiometric FePt. By considering the site- and species-resolved contributions to the MAE, we infer that the MAE is primarily a function of the degree of completeness of the nominal Fe layers in the L1_{0} FePt structure.

cond-mat.mtrl-sci↗

Effect of Pt impurities on the magnetocrystalline anisotropy of hcp Co: a first-principles study

In terms of the fully relativistic screened Korringa-Kohn-Rostoker method we investigate the variation in the magnetocrystalline anisotropy energy (MAE) of hexagonal close-packed cobalt with the addition of platinum impurities. In particular, we perform calculations on a bulk cobalt system in which one of the atomic layers contains a fractional, substitutional platinum impurity. Our calculations show that at small concentrations of platinum the MAE is reduced, while at larger concentrations the MAE is enhanced. This change of the MAE can be attributed to an interplay between on-site Pt MAE contributions and induced MAE contributions on the Co sites. The latter ones are subject to pronounced, long-ranged Friedel-oscillations that can lead to significant size effects in the experimental determination of the MAE of nano-sized samples.

cond-mat.mtrl-sci↗

Higher-order contributions to the Rashba-Bychkov effect with application to Bi/Ag(111) surface alloy

In order to explain the anisotropic Rashba-Bychkov effect observed in several metallic surface-state systems, we use k.p perturbation theory with a simple group-theoretical analysis and construct effective Rashba Hamiltonians for different point groups up to third order in the wavenumber. We perform relativistic ab initio calculations for the Bi/Ag(111) ordered surface alloy and from the calculated splitting of the band dispersion we find evidence of the predicted third-order terms. Furthermore, we derive expressions for the corresponding third-order Rashba parameters to provide a simple explanation to the qualitative difference concerning the Rashba-Bychkov splitting of the surface states at Au(111) and Bi/Ag(111).

cond-mat.mes-hall↗

Thickness-dependent magnetic structure of ultrathin Fe/Ir(001) films: from spin-spiral states towards ferromagnetic order

We present a detailed study of the ground-state magnetic structure of ultrathin Fe films on the surface of fcc Ir(001). We use the spin-cluster expansion technique in combination with the relativistic disordered local moment scheme to obtain parameters of spin models and then determine the favored magnetic structure of the system by means of a mean field approach and atomistic spin dynamics simulations. For the case of a single monolayer of Fe we find that layer relaxations very strongly influence the ground-state spin configurations, whereas Dzyaloshinskii-Moriya (DM) interactions and biquadratic couplings also have remarkable effects. To characterize the latter effect we introduce and analyze spin collinearity maps of the system. While for two monolayers of Fe we find a single-q spin spiral as ground state due to DM interactions, for the case of four monolayers the system shows a noncollinear spin structure with nonzero net magnetization. These findings are consistent with experimental measurements indicating ferromagnetic order in films of four monolayers and thicker.

cond-mat.mes-hall↗

Magnetic anisotropy of FePt: effect of lattice distortion and chemical disorder

We perform first principles calculations of the magnetocrystalline anisotropy energy in the five L10 FePt samples studied experimentally by Ding et al. [J. App. Phys. 97, 10H303 (2005)]. The effect of temperature-induced spin fluctuations is estimated by scaling the MAE down according to previous Langevin dynamics simulations. Including chemical disorder as given in experiment, the experimental correlation between MAE and lattice mismatch is qualitatively well reproduced. Moreover we determine the chemical order parameters that reproduce exactly the experimental MAE of each sample. We conclude that the MAE is determined by the chemical disorder rather than by lattice distortion.

cond-mat.mtrl-sci↗

Exchange interaction between magnetic adatoms on surfaces of noble metals

We present first principles calculations of the exchange interactions between magnetic impurities deposited on (001), (110) and (111) surfaces of Cu and Au and analyze them, in particular, in the asymptotic regime. For the (110) and the (111) surfaces we demonstrate that the interaction shows an oscillatory behavior as a function of the distance, R, of the impurities and that the amplitude of the oscillations decays as 1/R^2. Furthermore, the frequency of the oscillations is closely related to the length of the Fermi vector of the surface states existing on these surfaces. Due to the asymmetry of the the surface states' dispersion, the frequency of the oscillations becomes also asymmetric on the (110) surfaces, while on the Au(111) surface two distinct frequencies are found in the oscillations as a consequence of the Bychkov-Rashba splitting of the surface states. Remarkably, no long range oscillations of the exchange interaction are observed for the (001) surfaces where the surface states are unoccupied. When burying the impurities beneath the surface layer, oscillations mediated by the bulk states become visible.

cond-mat.mes-hall↗

Anisotropic spin--spin correlations in Mn$_1$/X(111), with X = Pd, Pt, Ag and Au

We present a finite-temperature theory of the anisotropic spin-spin correlations in magnetic metallic monolayers, deposited on a suitable substrate. The `spins' are the local moments set up by the itinerant electrons, and the key concept is the relativistic disordered local moment state, which represents the paramagnetic state of a set of local moments. The spin-spin correlations between these local moments are then extracted using the linear response formalism. The anisotropy is included in a fully relativistic treatment, based on the Dirac equation, and has a qualitative impact on noncollinear magnetic states, by lifting their chiral degeneracy. The theory is applied to Mn monolayers on the hexagonal (111) surfaces of Pd, Pt, Ag and Au. The presence of competing exchange interactions is highlighted by choosing different substrates, which favour either the row-wise antiferromagnetic state or the chiral triangular Néel state. We correlate the electronic structure with the magnetic properties, by comparing filled with partially filled substrate d--bands, and low vs high atomic number. The disagreement between theory and experiment for Mn$_1$/Ag(111) is addressed, and the nature of the magnetic domains found experimentally is suggested to be chiral.

cond-mat.mes-hall↗

Atomistic spin-model based on a new spin-cluster expansion technique: Application to the IrMn3/Co interface

In order to derive tensorial exchange interactions and local magnetic anisotropies in itinerant magnetic systems, an approach combining the Spin-Cluster Expansion with the Relativistic Disordered Local Moment scheme is introduced. The theoretical background and computational aspects of the method are described in detail. The exchange interactions and site resolved anisotropy contributions for the IrMn3/Co(111) interface, a prototype for an exchange bias system, are calculated including a large number of magnetic sites from both the antiferromagnet and ferromagnet. Our calculations reveal that the coupling between the two subsystems is fairly limited to the vicinity of the interface. The magnetic anisotropy of the interface system is discussed, including effects of the Dzyaloshinskii-Moriya interactions that appear due to symmetry breaking at the interface.

cond-mat.str-el↗

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.

cond-mat.mes-hall↗

Chiral asymmetry of the spin-wave spectra in ultrathin magnetic films

We raise the possibility that the chiral degeneracy of the magnons in ultrathin films can be lifted due to the presence of Dzyaloshinskii-Moriya interactions. By using simple symmetry arguments, we discuss under which conditions such a chiral asymmetry occurs. We then perform relativistic first principles calculations for an Fe monolayer on W(110) and explicitly reveal the asymmetry of the spin-wave spectrum in case of wave-vectors parallel to the (001) direction. Furthermore, we quantitatively interpret our results in terms of a simplified spin-model by using calculated Dzyaloshinskii-Moriya vectors. Our theoretical prediction should inspire experiments to explore the asymmetry of spin-waves, with a particular emphasis on the possibility to measure the Dzyaloshinskii-Moriya interactions in ultrathin films.

cond-mat.mtrl-sci↗

Giant magnetic anisotropy of the bulk antiferromagnets IrMn and IrMn3

Theoretical predictions of the magnetic anisotropy of antiferromagnetic materials are demanding due to a lack of experimental techniques which are capable of a direct measurement of this quantity. At the same time it is highly significant due to the use of antiferromagnetic components in magneto-resistive sensor devices where the stability of the antiferromagnet is of upmost relevance. We perform an ab-initio study of the ordered phases of IrMn and IrMn3, the most widely used industrial antiferromagnets. Calculating the form and the strength of the magnetic anisotropy allows the construction of an effective spin model, which is tested against experimental measurements regarding the magnetic ground state and the Neel temperature. Our most important result is the extremely strong second order anisotropy for IrMn3 appearing in its frustrated triangular magnetic ground state, a surprising fact since the ordered L12 phase has a cubic symmetry. We explain this large anisotropy by the fact that cubic symmetry is locally broken for each of the three Mn sub-lattices.

cond-mat.other↗

Friedel oscillations induced surface magnetic anisotropy

We present detailed numerical studies of the magnetic anisotropy energy of a magnetic impurity near the surface of metallic hosts (Au and Cu), that we describe in terms of a realistic tight-binding surface Green's function technique. We study the case when spin-orbit coupling originates from the d-band of the host material and we also investigate the case of a strong local spin-orbit coupling on the impurity itself. The splitting of the impurity's spin-states is calculated to leading order in the exchange interaction between the impurity and the host atoms using a diagrammatic Green's function technique. The magnetic anisotropy constant is an oscillating function of the separation d from the surface: it asymptotically decays as 1/d2 and its oscillation period is determined by the extremal vectors of the host's Fermi Surface. Our results clearly show that the host-induced magnetic anisotropy energy is by several orders of magnitude smaller than the anisotropy induced by the local mechanism, which provides sufficiently large anisotropy values to explain the size dependence of the Kondo resistance observed experimentally.

cond-mat.mes-hall↗

First principles calculation of spin-interactions and magnetic ground states of Cr trimers on Au(111)

We present calculations of the magnetic ground states of Cr trimers in different geometries on top of a Au(111) surface. By using a least square fit method based on a fully relativistic embedded-cluster Green's function method first we determined the parameters of a classical vector-spin model consisting of second and fourth order interactions. The newly developed method requires no symmetry constraints, therefore, it is throughout applicable for small nanoparticles of arbitrary geometry. The magnetic ground states were then found by solving the Landau-Lifshitz-Gilbert equations. In all considered cases the configurational energy of the Cr trimers is dominated by large antiferromagnetic nearest neighbor interactions, whilst biquadratic spin-interactions have the second largest contributions to the energy. We find that an equilateral Cr trimer exhibits a frustrated 120$^\circ$ Néel type of ground state with a small out-of-plane component of the magnetization and we show that the Dzyaloshinsky-Moriya interactions determine the chirality of the magnetic ground state. In cases of a linear chain and an isosceles trimer collinear antiferromagnetic ground states are obtained with a magnetization lying parallel to the surface.

cond-mat.mtrl-sci↗

Magnetic properties of FeCo nanoclusters on Cu(100)

We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3 and cross-like pentamer clusters. The ratio of Co atoms with respect to the total number in a chosen cluster (``concentration'') was varied and all possible arrangements of the atomic species were taken into account. Calculations have been performed fully relativistically using the embedded cluster technique in conjunction with the screened Korringa-Kohn-Rostoker method and the magnetocrysergy depend on the position they occupy in a particular cluster and on the type and the number of nearest-neighbors. The MAE for the 2x2 and 3x3 clusters varies with respect to the ``concentration'' of Co atoms in the same manner as the corresponding monolayer case, whereas the pentamer clusters show a slightly different behavior. Furthermore, for the clusters with an easy axis along a direction in the surface plane, the MAE shows a significant angular dependence.

cond-mat.mtrl-sci↗

Revised theory of the magnetic surface anisotropy of impurities in metallic mesoscopic samples

In several experiments the magnitude of the contribution of magnetic impurities to the Kondo resistivity shows size dependence in mesoscopic samples. It was suggested ten years ago that magnetic surface anisotropy can be responsible for the size dependence in cases where there is strong spin-orbit interaction in the metallic host. The anisotropy energy has the form $ΔE=K_d ({\bf n}{\bf S})^2$ where ${\bf n}$ is the vector perpendicular to the plane surface, ${\bf S}$ is the spin of the magnetic impurity and $K_d>0$ is inversely proportional to distance $d$ measured from the surface. It has been realized that in the tedious calculation an unjustified approximation was applied for the hybridizations of the host atom orbitals with the conduction electrons which depend on the position of the host atoms. Namely, the momenta of the electrons were replaced by the Fermi momentum $k_F$. That is reinvestigated considering the $k$-dependence which leads to singular energy integrals and in contrary to the previous result $K_d$ is oscillating like $\sin (2 k_F d)$ and the distance dependence goes like $1/d^3$ in the asymptotic region. As the anisotropy is oscillating, for integer spin the ground state is either a singlet or a doublet depending on distance $d$, but in the case of the doublet there is no direct electron induced transition between those two states at zero temperature. Furthermore, for half-integer ($S > 1/2$) spin it is always a doublet with direct transition only in half of the cases.

cond-mat.str-el↗

An ab-initio theory for the temperature dependence of magnetic anisotropy

We present a first-principles theory of the variation of magnetic anisotropy, K, with temperature, T, in metallic ferromagnets. It is based on relativistic electronic structure theory and calculation of magnetic torque. Thermally induced `local moment' magnetic fluctuations are described within the relativistic generalisation of the `disordered local moment' (R-DLM) theory from which the T dependence of the magnetisation, m, is found. We apply the theory to a uniaxial magnetic material with tetragonal crystal symmetry, L1_0-ordered FePd, and find its uniaxial K consistent with a magnetic easy axis perpendicular to the Fe/Pd layers for all m and proportional to m squared for a broad range of values of m. This is the same trend that we have previously found in L1_0-ordered FePt and which agrees with experiment. This account, however, differs qualitatively from that extracted from a single ion anisotropy model. We also study the magnetically soft cubic magnet, the Fe(50)Pt(50) solid solution, and find that its small magnetic anisotropy constant K_1 rapidly diminishes from 8 micro-eV to zero. K evolves from being proportional to the seventh power of m at low T to the fourth power near the Curie temperature.

cond-mat.mtrl-sci↗

Effect of spin-orbit interaction on a magnetic impurity in the vicinity of a surface

We propose a new mechanism for surface-induced magnetic anisotropy to explain the thickness-dependence of the Kondo resistivity of thin films of dilute magnetic alloys. The surface anisotropy energy, generated by spin-orbit coupling on the magnetic impurity itself, is an oscillating function of the distance d from the surface and decays as 1/d^2. Numerical estimates based on simple models suggest that this mechanism, unlike its alternatives, gives rise to an effect of the desired order of magnitude.

cond-mat.str-el↗