arXiv subjects

A. Szilva

Publications and source records attributed to A. Szilva.

10 recordsLinked to original sources

arXiv2024

First-principles Dzyaloshinskii-Moriya interaction in a non-collinear framework

We have derived an expression of the Dzyaloshinskii-Moriya (DM) interaction, where all the three components of the DM vector can be calculated independently, for a general, non-collinear magnetic configuration. The formalism is implemented in a real space - linear muffin-tin orbital - atomic sphere approximation (RS-LMTO-ASA) method. We have chosen the Cr triangular trimer on Au(111) and Mn triangular trimers on Ag(111) and Au(111) surfaces as numerical examples. The results show that the DM interaction (module and direction) is drastically different for collinear and non-collinear states. Based on the relation between the spin and charge currents flowing in the system and their coupling to the non-collinear magnetic configuration of the triangular trimer, we demonstrate that the DM interaction can be significant, even in the absence of spin-orbit coupling. This is shown to emanate from the non-collinear magnetic structure, that can induce significant spin and charge currents even with spin-orbit coupling is ignored.

cond-mat.mtrl-sci↗

arXiv2017

Theory of non-collinear interactions beyond Heisenberg exchange; applications to bcc Fe

We show for a simple non-collinear configuration of the atomistic spins (in particular, where one spin is rotated by a finite angle in a ferromagnetic background) that the pairwise energy variation computed in terms of multiple scattering formalism cannot be fully mapped onto a bilinear Heisen- berg spin model even in the lack of spin-orbit coupling. The non-Heisenberg terms induced by the spin-polarized host appear in leading orders in the expansion of the infinitesimal angle variations. However, an Eg-T2g symmetry analysis based on the orbital decomposition of the exchange param- eters in bcc Fe leads to the conclusion that the nearest neighbor exchange parameters related to the T2g orbitals are essentially Heisenberg-like: they do not depend on the spin configuration, and can in this case be mapped onto a Heisenberg spin model even in extreme non-collinear cases.

cond-mat.mtrl-sci↗

arXiv2017

Magnetism and ultra-fast magnetization dynamics of Co and CoMn alloys at finite temperature

Temperature-dependent magnetic experiments like pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on the magnetic storage technology, the research field of ultrafast magnetization poses also fundamental physical questions. To correctly describe the time evolution of the atomic magnetic moments under the influence of a temperature-dependent laser pulse, it remains crucial to know if the magnetic material under investigation has magnetic excitation spectrum that is more or less dependent on the magnetic configuration, e.g. as reflected by the temperature dependence of the exchange interactions. In this article, we demonstrate from first-principles theory that the magnetic excitation spectra in Co with fcc, bcc and hcp structures are nearly identical in a wide range of non-collinear magnetic configurations. This is a curious result of a balance between the size of the magnetic moments and the strength of the Heisenberg exchange interactions, that in themselves vary with configuration, but put together in an effective spin Hamiltonian results in a configuration independent effective model. We have used such a Hamiltonian, together with ab-initio calculated damping parameters, to investigate the magnon dispersion relationship as well as the ultrafast magnetisation dynamics of Co and Co-rich CoMn alloys.

cond-mat.mtrl-sci↗

arXiv2015

Microscopic origin of Heisenberg and non-Heisenberg exchange interactions in ferromagnetic bcc Fe

By means of first principles calculations we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the $3d$ orbitals of $E_g$ and $T_{2g}$ symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly-interacting impurity levels. We demonstrate that, as a result of this, in Fe the $T_{2g}$ orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the $E_g$ states the Heisenberg picture breaks down, since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbour coupling indicates that the interactions among $E_g$ states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin.

cond-mat.mtrl-sci↗

arXiv2015

Universal distribution of magnetic anisotropy of impurities in ordered and disordered nano-grains

We examine the distribution of the magnetic anisotropy (MA) experienced by a magnetic impurity embedded in a metallic nano-grain. As an example of a generic magnetic impurity with partially filled $d$-shell, we study the case of $d^{1}$ impurities imbedded into ordered and disordered Au nano-grains, described in terms of a realistic band structure. Confinement of the electrons induces a magnetic anisotropy that is large, and can be characterized by 5 real parameters, coupling to the quadrupolar moments of the spin. In ordered (spherical) nano-grains, these parameters exhibit symmetrical structures and reflect the symmetry of the underlying lattice, while for disordered grains they are randomly distributed and, - for stronger disorder, - their distribution is found to be characterized by random matrix theory. As a result, the probability of having small magnetic anisotropies $K_L$ is suppressed below a characteristic scale $Δ_E$, which we predict to scale with the number of atoms $N$ as $Δ_E\sim 1/N^{3/2}$. This gives rise to anomalies in the specific heat and the susceptibility at temperatures $T\sim Δ_E$ and produces distinct structures in the magnetic excitation spectrum of the clusters, that should be possible to detect experimentally.

cond-mat.mes-hall↗

arXiv2013

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↗

arXiv2011

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↗

arXiv2011

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↗

arXiv2010

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↗

arXiv2008

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↗