arXiv subjects

D. Thonig

Publications and source records attributed to D. Thonig.

11 recordsLinked to original sources

arXiv2024

Spin-lattice couplings in $3d$ ferromagnets: analysis from first-principles

Magnetoelasticity plays a crucial role in numerous magnetic phenomena, including magnetocalorics, magnon excitation via acoustic waves, and ultrafast demagnetization/Einstein-de Haas effect. Despite a long-standing discussion on anisotropy-mediated magnetoelastic interactions of relativistic origin, the exchange-mediated magnetoelastic parameters within an atomistic framework have only recently begun to be investigated. As a result, many of their behaviors and values for real materials remain poorly understood. Therefore, by using a proposed simple modification of the embedded cluster approach that reduces the computational complexity, we critically analyze the properties of exchange-mediated spin-lattice coupling parameters for elemental $3d$ ferromagnets (bcc Fe, fcc Ni, and fcc Co), comparing methods used for their extraction and relating their realistic values to symmetry considerations and orbitally-decomposed contributions. Additionally, we investigate the effects of noncollinearity (spin temperature) and applied pressure on these parameters. For Fe, we find that single-site rotations, associated with spin temperatures around $\sim100$ K, induce significant modifications, particularly in Dzyaloshinskii-Moriya-type couplings; in contrast, such interactions in Co and Ni remain almost configuration independent. Moreover, we demonstrate a notable change in the exchange-mediated magnetoelastic constants for Fe under isotropic contraction. Finally, the conversion between atomistic, quantum-mechanically derived parameters and the phenomenological magnetoelastic theory is discussed, which can be an useful tool towards larger and more realistic dynamics simulations involving coupled subsystems.

cond-mat.mtrl-sci↗

arXiv2023

Heat-conserving three-temperature model for ultrafast demagnetization of 3d ferromagnets

We study the ultrafast magnetization dynamics of bcc Fe and fcc Co using the recently suggested heat-conserving three-temperature model (HC3TM), together with atomistic spin- and lattice dynamics simulations. It is shown that this type of Langevin-based simulation is able to reproduce observed trends of the ultrafast magnetization dynamics of fcc Co and bcc Fe, in agreement with previous findings for fcc Ni. The simulations are performed by using parameters that to as large extent as possible are obtained from electronic structure theory. The one parameter that was not calculated in this way, was the damping term used for the lattice dynamics simulations, and here a range of parameters were investigated. It is found that this term has a large influence on the details of the magnetization dynamics. The dynamics of iron and cobalt is compared with previous results for nickel and similarities and differences in the materials' behavior are analysed following the absorption of a femtosecond laser pulse. Importantly, for all elements investigated so far with this model, we obtain a linear relationship between the value of the maximally demagnetized state and the fluence of the laser pulse, which is in agreement with experiments.

cond-mat.mtrl-sci↗

arXiv2021

Mechanisms behind large Gilbert damping anisotropies

A method with which to calculate the Gilbert damping parameter from a real-space electronic structure method is reported here. The anisotropy of the Gilbert damping with respect to the magnetic moment direction and local chemical environment is calculated for bulk and surfaces of Fe$_{50}$Co$_{50}$ alloys from first principles electronic structure in a real space formulation. The size of the damping anisotropy for Fe$_{50}$Co$_{50}$ alloys is demonstrated to be significant. Depending on details of the simulations, it reaches a maximum-minimum damping ratio as high as 200%. Several microscopic origins of the strongly enhanced Gilbert damping anisotropy have been examined, where in particular interface/surface effects stand out, as do local distortions of the crystal structure. Although theory does not reproduce the experimentally reported high ratio of 400% [Phys. Rev. Lett. 122, 117203 (2019)], it nevertheless identifies microscopic mechanisms that can lead to huge damping anisotropies.

cond-mat.mtrl-sci↗

arXiv2021

Exchange scaling of ultrafast angular momentum transfer in 4$\it{f}$ antiferromagnets

Ultrafast manipulation of the magnetic state of matter bears great potential for future information technologies. While demagnetisation in ferromagnets is governed by dissipation of angular momentum, materials with multiple spin sublattices, e.g. antiferromagnets, can allow direct angular momentum transfer between opposing spins, promising faster functionality. In lanthanides, 4$\it{f}$ magnetic exchange is mediated indirectly through the conduction electrons (the Ruderman-Kittel-Kasuya-Yosida interaction, RKKY), and the effect of such conditions on direct spin transfer processes is largely unexplored. Here, we investigate ultrafast magnetization dynamics in 4f antiferromagnets, and systematically vary the 4$\it{f}$ occupation, thereby altering the magnitude of RKKY. By combining time-resolved soft x-ray diffraction with ab-initio calculations, we find that the rate of direct transfer between opposing moments is directly determined by the magnitude of RKKY. Given the high sensitivity of RKKY to the conduction electrons, our results offer a novel approach for fine-tuning the speed of magnetic devices.

cond-mat.mtrl-sci↗

arXiv2020

Ultrafast magnetization dynamics in half-metallic Co$_2$FeAl Heusler alloy

We report on optically induced, ultrafast magnetization dynamics in the Heusler alloy $\mathrm{Co_{2}FeAl}$, probed by time-resolved magneto-optical Kerr effect. Experimental results are compared to results from electronic structure theory and atomistic spin-dynamics simulations. Experimentally, we find that the demagnetization time ($τ_{M}$) in films of $\mathrm{Co_{2}FeAl}$ is almost independent of varying structural order, and that it is similar to that in elemental 3d ferromagnets. In contrast, the slower process of magnetization recovery, specified by $τ_{R}$, is found to occur on picosecond time scales, and is demonstrated to correlate strongly with the Gilbert damping parameter ($α$). Our results show that $\mathrm{Co_{2}FeAl}$ is unique, in that it is the first material that clearly demonstrates the importance of the damping parameter in the remagnetization process. Based on these results we argue that for $\mathrm{Co_{2}FeAl}$ the remagnetization process is dominated by magnon dynamics, something which might have general applicability.

cond-mat.mtrl-sci↗

arXiv2019

Magnetic 2D electron liquid at the surface of Heusler semiconductors

Conducting and magnetic properties of a material often change in some confined geometries. However, a situation where a non-magnetic semiconductor becomes both metallic and magnetic at the surface is quite rare, and to the best of our knowledge has never been observed in experiment. In this work, we employ first-principles electronic structure theory to predict that such a peculiar magnetic state emerges in a family of quaternary Heusler compounds. We investigate magnetic and electronic properties of CoCrTiP, FeMnTiP and CoMnVAl. For the latter material, we also analyse the magnetic exchange interactions and use them for parametrizing an effective spin Hamiltonian. According to our results, magnetism in this material should persist at temperatures at least as high as 155 K.

cond-mat.str-el↗

arXiv2018

Ultrafast magnetization dynamics in pure and doped Heusler and inverse Heusler alloys

By using a multiscale approach based on first-principles density functional theory combined with atomistic spin dynamics, we investigate the electronic structure and magnetization dynamics of an inverse Heusler and a Heusler compound and their alloys, i. e. Mn$_{2-x}Z_x$CoAl and Mn$_{2-x}Z_x$VAl, where $Z$ = Mo, W, Os and Ru, respectively. A signature of the ferrimagnetic ordering of Mn$_{2}$CoAl and Mn$_{2}$VAl Heusler alloys is reflected in the calculated Heisenberg exchange constants. They decay very rapidly with the interatomic distance and have short range, which is a consequence of the existence of the finite gap in the minority spin band. The calculated Gilbert damping parameter of both Mn$_2$CoAl and Mn$_2$VAl is high compared to other half-metals, but interestingly in the particular case of the inverse Mn$_{2}$CoAl alloys and due to the spin-gapless semiconducting property, the damping parameters decrease with the doping concentration in clear contradiction to the general trend. Atomistic spin dynamics simulations predict ultrafast magnetisation switching in Mn$_{2}$CoAl and Mn$_{2}$VAl under the influence of an external magnetic field, starting from a threshold field of $2\text{T}$. Our overall finding extends with Heusler and inverse Heusler alloys, the class of materials that exhibits laser induced magnetic switching.

cond-mat.mtrl-sci↗

arXiv2018

Microscopic Theory for Coupled Atomistic Magnetization and Lattice Dynamics

A coupled atomistic spin and lattice dynamics approach is developed which merges the dynamics of these two degrees of freedom into a single set of coupled equations of motion. The underlying microscopic model comprises local exchange interactions between the electron spin and magnetic moment and the local couplings between the electronic charge and lattice displacements. An effective action for the spin and lattice variables is constructed in which the interactions among the spin and lattice components are determined by the underlying electronic structure. In this way, expressions are obtained for the electronically mediated couplings between the spin and lattice degrees of freedom, besides the well known inter-atomic force constants and spin-spin interactions. These former susceptibilities provide an atomistic ab initio description for the coupled spin and lattice dynamics. It is important to notice that this theory is strictly bilinear in the spin and lattice variables and provides a minimal model for the coupled dynamics of these subsystems and that the two subsystems are treated on the same footing. Questions concerning time-reversal and inversion symmetry are rigorously addressed and it is shown how these aspects are absorbed in the tensor structure of the interaction fields. By means of these results regarding the spin-lattice coupling, simple explanations of ionic dimerization in double anti-ferromagnetic materials, as well as, charge density waves induced by a non-uniform spin structure are given. In the final parts, a set of coupled equations of motion for the combined spin and lattice dynamics are constructed, which subsequently can be reduced to a form which is analogous to the Landau-Lifshitz-Gilbert equations for spin dynamics and damped driven mechanical oscillator for the ...

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↗

arXiv2013

Exchange interaction and its tuning in magnetic binary chalcogenides

Using a first-principles Green's function approach we study magnetic properties of the magnetic binary chalcogenides Bi2Te3, Bi2Se3, and Sb2Te3. The magnetic coupling between transition-metal impurities is long-range, extends beyond a quintuple layer, and decreases with increasing number of d electrons per 3d atom. We find two main mechanisms for the magnetic interaction in these materials: the indirect exchange interaction mediated by free carriers and the indirect interaction between magnetic moments via chalcogen atoms. The calculated Curie temperatures of these systems are in good agreement with available experimental data. Our results provide deep insight into magnetic interactions in magnetic binary chalcogenides and open a way to design new materials for promising applications.

cond-mat.mtrl-sci↗