arXiv subjects

Stefan Blügel

Publications and source records attributed to Stefan Blügel.

At least 91 records · Page 5Linked to original sources

arXiv2021

The AiiDA-Spirit plugin for automated spin-dynamics simulations and multi-scale modelling based on first-principles calculations

Landau-Lifshitz-Gilbert (LLG) spin-dynamics calculations based on the extended Heisenberg Hamiltonian is an important tool in computational materials science involving magnetic materials. LLG simulations allow to bridge the gap from expensive quantum mechanical calculations with small unit cells to large supercells where the collective behavior of millions of spins can be studied. In this work we present the AiiDA-Spirit plugin that connects the spin-dynamics code Spirit to the AiiDA framework. AiiDA provides a Python interface that facilitates performing high-throughput calculations while automatically augmenting the calculations with metadata describing the data provenance between calculations in a directed acyclic graph. The AiiDA-Spirit interface thus provides an easy way for high-throughput spin-dynamics calculations. The interface to the AiiDA infrastructure furthermore has the advantage that input parameters for the extended Heisenberg model can be extracted from high-throughput first-principles calculations including a proper treatment of the data provenance that ensures reproducibility of the calculation results in accordance to the FAIR principles. We describe the layout of the AiiDA-Spirit plugin and demonstrate its capabilities using selected examples for LLG spin-dynamics and Monte Carlo calculations. Furthermore, the integration with first-principles calculations through AiiDA is demonstrated at the example of $γ$-Fe, where the complex spin-spiral ground state is investigated.

cond-mat.mtrl-sci↗

arXiv2021

Density functional Bogoliubov-de Gennes analysis of superconducting Nb and Nb(110) surfaces

We report on the implementation of the Bogoliubov-de Gennes method into the JuKKR code [https: //jukkr.fz-juelich.de], an implementation of the relativistic all-electron, full-potential Korringa-Kohn-Rostoker Green function method, which allows a material-specific description of inhomogeneous super-conductors and heterostructures on the basis of density functional theory. We describe the formalism and report on calculations for the s-wave superconductor Nb, a potential component of the materials platform enabling the realization of the Majorana zero modes in the field of topological quantum computing. We compare the properties of the superconducting state both in the bulk and for (110) surfaces. We compare slab calculations for different thicknesses and comment on the importance of spin-orbit coupling, the effect of surface relaxations and the influence of a softening of phonon modes on the surface for the resulting superconducting gap.

cond-mat.supr-con↗

arXiv2021

Effect of magnons on the temperature dependence and anisotropy of spin-orbit torque

We investigate the influence of magnons on the temperature-dependence and the anisotropy of the spin-orbit torque (SOT). For this purpose we use 3rd order perturbation theory in the framework of the Keldysh formalism in order to derive suitable equations to compute the magnonic SOT. We find several contributions to the magnonic SOT, which depend differently on the spin-wave stiffness $\mathcal{A}$ and on the temperature $T$, with the dominating contribution scaling like $T^{2}/\mathcal{A}^{2}$. Based on this formalism we compute the magnonic SOT in the ferromagnetic Rashba model. For large Rashba parameters the magnonic SOT is strongly anisotropic and for small quasiparticle broadening it may become larger than the non-magnonic SOT.

cond-mat.mes-hall↗

arXiv2021

$Z_2$ topology of bismuth

While first-principles calculations with different levels of sophistication predict a topologically trivial $Z_2$ state for bulk bismuth, some photoemission experiments show surface states consistent with the interpretation of bismuth being in a topologically non-trivial $Z_2$ state. We resolve this contradiction between theory and experiment by showing, based on quasiparticle self-consistent $GW$ calculations, that the experimental surface states interpreted as supporting a non-trivial phase are actually consistent with a trivial $Z_2$ invariant. We identify this contradiction as the result of a crosstalk effect arising from the extreme penetration depth of the surface states into the bulk of Bi. A film of Bi can be considered bulk-like only for thicknesses of about 1000 bilayers ($\approx$ 400 nm) and more.

cond-mat.mtrl-sci↗

arXiv2021

Theory of unidirectional magnetoresistance and nonlinear Hall effect

We study the unidirectional magnetoresistance (UMR) and the nonlinear Hall effect (NLHE) in the ferromagnetic Rashba model. For this purpose we derive expressions to describe the response of the electric current quadratic in the applied electric field. We compare two different formalisms, namely the standard Keldysh nonequilibrium formalism and the Moyal-Keldysh formalism, to derive the nonlinear conductivities of UMR and NLHE. We find that both formalisms lead to identical numerical results when applied to the ferromagnetic Rashba model. The UMR and the NLHE nonlinear conductivities tend to be comparable in magnitude according to our calculations. Additionally, their dependencies on the Rashba parameter and on the quasiparticle broadening are similar. The nonlinear zero-frequency response considered here is several orders of magnitude higher than the one at optical frequencies that describes the photocurrent generation in the ferromagnetic Rashba model. Additionally, we compare our Keldysh nonequilibrium expression in the independent-particle approximation to literature expressions of the UMR that have been obtained within the constant relaxation time approximation of the Boltzmann formalism. We find that both formalisms converge to the same analytical formula in the limit of infinite relaxation time. However, remarkably, we find that the Boltzmann result does not correspond to the intraband term of the Keldysh expression. Instead, the Boltzmann result corresponds to the sum of the intraband term and an interband term that can be brought into the form of an effective intraband term due to the f-sum rule.

cond-mat.mtrl-sci↗

arXiv2021

Topological magnon insulators in two-dimensional van der Waals ferromagnets CrSiTe$_3$ and CrGeTe$_3$: towards intrinsic gap-tunability

The bosonic analogues of topological insulators have been proposed in numerous theoretical works, but their experimental realization is still very rare, especially for spin systems. Recently, two-dimensional (2D) honeycomb van der Waals (vdW) ferromagnets have emerged as a new platform for topological spin excitations. Here, via a comprehensive inelastic neutron scattering study and theoretical analysis of the spin-wave excitations, we report the realization of topological magnon insulators in CrXTe$_3$ (X=Si, Ge) compounds. The nontrivial nature and intrinsic tunability of the gap opening at the magnon band-crossing Dirac points are confirmed, while the emergence of the corresponding in-gap topological edge states is demonstrated theoretically. The realization of topological magnon insulators with intrinsic gap-tunability in this class of remarkable 2D materials will undoubtedly lead to new and fascinating technological applications in the domain of magnonics and topological spintronics.

cond-mat.str-el↗

arXiv2021

Spanning Fermi arcs in a two-dimensional magnet

The discovery of topological states of matter has led to a revolution in materials research. When external or intrinsic parameters break certain symmetries, global properties of topological materials change drastically. A paramount example is the emergence of Weyl nodes under broken inversion symmetry, acting like magnetic monopoles in momentum space. However, while a rich variety of non-trivial quantum phases could in principle also originate from broken time-reversal symmetry, realizing systems that combine magnetism with complex topological properties is remarkably elusive due to both considerable experimental and theoretical challenges. Here, we demonstrate that giant open Fermi arcs are created at the surface of ultrathin hybrid magnets. The Fermi-surface topology of an atomically thin ferromagnet is substantially modified by the hybridization with a heavy-metal substrate, giving rise to Fermi-surface discontinuities that are bridged by the Fermi arcs. Due to the interplay between magnetism and topology, we can control both the shape and the location of the Fermi arcs by tuning the magnetization direction. The hybridization points in the Fermi surface can be attributed to a non-trivial "mixed" topology and induce hot spots in the Berry curvature, dominating spin and charge transport as well as magneto-electric coupling effects.

cond-mat.mtrl-sci↗

arXiv2021

Spin-orbit torques in strained PtMnSb from first principles

We compute spin-orbit torques (SOTs) in strained PtMnSb from first principles. We consider both tetragonal strain and shear strain. We find a strong linear dependence of the field-like SOTs on these strains, while the antidamping SOT is only moderately sensitive to shear strain and even insensitive to tetragonal strain. We also study the dependence of the SOT on the magnetization direction. In order to obtain analytical expressions suitable for fitting our numerical \textit{ab-initio} results we derive a general expansion of the SOT in terms of all response tensors that are allowed by crystal symmetry. Our expansion includes also higher-order terms beyond the usually considered lowest order. We find that the dependence on the strain is much smaller for the higher-order terms than for the lowest order terms. In order to judge the sensitivity of the SOT on the exchange correlation potential we compute the SOT in both GGA and LDA. We find that the higher-order terms depend significantly on the exchange-correlation potential, while the lowest order terms are insensitive to it. Since the higher-order terms are small in comparison to the lowest order terms the total SOT is insensitive to the exchange correlation potential in strained PtMnSb.

cond-mat.mtrl-sci↗

arXiv2021

Laser-induced torques in metallic antiferromagnets

We study the laser-induced torques in the antiferromagnet (AFM) Mn$_2$Au. We find that even linearly polarized light may induce laser-induced torques in Mn$_2$Au, i.e., the light does not have to be circularly polarized. The laser-induced torques in Mn$_2$Au are comparable in magnitude to those in the ferromagnets Fe, Co and FePt at optical frequencies. We also compute the laser-induced torques at terahertz (THz) frequencies and compare them to the spin-orbit torques (SOTs) excited by THz laser-pulses. We find the SOTs to be dominant at THz frequencies for the laser-field strengths used in experiments. Additionally, we show that the matrix elements of the spin-orbit interaction (SOI) can be used to add SOI only during the Wannier interpolation, which we call Wannier interpolation of SOI (WISOI). This technique allows us to perform the Wannier interpolation conveniently for many magnetization directions from a single set of Wannier functions.

cond-mat.mtrl-sci↗

arXiv2021

Proper and improper chiral magnetic interactions

Atomistic spin models are of great value for predicting and understanding the magnetic properties of real materials, and extensions of the existing models open routes to new physics and potential applications. The Dzyaloshinskii-Moriya interaction is the prototype for chiral magnetic interactions, and several recent works have uncovered or proposed various types of generalized chiral interactions. However, in some cases the proposed interactions or their interpretation do not comply with basic principles such as being independent of the magnetic configuration from which they are evaluated, or even obeying time-reversal invariance. In this letter, we present a simple explanation for the origin of these puzzling findings, and point out how to resolve them.

cond-mat.mtrl-sci↗

arXiv2021

Geometry and Symmetry in Skyrmion Dynamics

The uniform motion of chiral magnetic skyrmions induced by a spin-transfer torque displays an intricate dependence on the skyrmions' topological charge and shape. We reveal surprising patterns in this dependence through simulations of the Landau-Lifshitz-Gilbert equation with Zhang-Li torque and explain them through a geometric analysis of Thiele's equation. In particular, we show that the velocity distribution of topologically non-trivial skyrmions depends on their symmetry: it is a single circle for skyrmions of high symmetry and a family of circles for low-symmetry configurations. We also show that the velocity of the topologically trivial skyrmions, previously believed to be the fastest objects, can be surpassed, for instance, by antiskyrmions. The generality of our approach suggests the validity of our results for exchange frustrated magnets, bubble materials, and others.

cond-mat.mes-hall↗

arXiv2021

Magnetic skyrmion braids

Filamentary textures can take the form of braided, rope-like superstructures in nonlinear media such as plasmas and superfluids. The formation of similar superstructures in solids has been predicted, for example from flux lines in superconductors. However, their observation has proved challenging. Here, we use electron microscopy and numerical methods to reveal braided superstructures of magnetic skyrmions in thin crystals of B20-type FeGe. Their discovery opens the door to applications of rich topological landscapes of geometric braids in magnetic solids.

cond-mat.str-el↗

arXiv2021

Observation of hydrogen-induced Dzyaloshinskii-Moriya interaction and reversible switching of magnetic chirality

The Dzyaloshinskii-Moriya interaction (DMI) has drawn great attention as it stabilizes magnetic chirality, with important implications in fundamental and applied research. This antisymmetric exchange interaction is induced by the broken inversion symmetry at interfaces or in non-centrosymmetric lattices. Significant interfacial DMI was found often at magnetic / heavy-metal interfaces with large spin-orbit coupling. Recent studies have shown promise of induced DMI at interfaces involving light elements such as carbon (graphene) or oxygen. Here we report direct observation of induced DMI by chemisorption of the lightest element, hydrogen, on a ferromagnetic layer at room temperature, which is supported by density functional theory calculations. We further demonstrate a reversible chirality transition of the magnetic domain walls due to the induced DMI via hydrogen chemisorption/desorption. These results shed new light on the understanding of DMI in low atomic number materials and design of novel chiral spintronics and magneto-ionic devices.

cond-mat.mtrl-sci↗

arXiv2021

Direct and inverse spin-orbit torques in antiferromagnetic and ferromagnetic FeRh/W(001)

We use \textit{ab-initio} calculations to investigate spin-orbit torques (SOTs) in FeRh(001) deposited on W(100). Since FeRh undergoes a ferromagnetic-antiferromagnetic phase transition close to room temperature, we consider both phases of FeRh. In the antiferromagnetic case we find that the effective magnetic field of the even torque is staggered and therefore ideal to induce magnetization dynamics or to switch the antiferromagnet (AFM). At the antiferromagnetic resonance the inverse SOT induces a current density, which can be determined from the SOT. In the ferromagnetic case our calculations predict both even and odd components of the SOT, which can also be used to describe the ac and dc currents induced at the ferromagnetic resonance. For comparison we compute the SOTs in the c($2\times 2$) AFM state of Fe/W(001).

cond-mat.mtrl-sci↗

arXiv2021

Charge and spin photocurrents in the Rashba model

In metallic noncentrosymmetric crystals and at surfaces the response of spin currents and charge currents to applied electric fields contains contributions that are second order in the electric field, which are forbidden by symmetry in centrosymmetric systems. Thereby, photocurrents and spin photocurrents can be generated in inversion asymmetric metals by the application of femtosecond laser pulses. We study the laser-induced charge current in the ferromagnetic Rashba model with in-plane magnetization and find that this \textit{magnetic photogalvanic effect} can be tuned to be comparable in size to the laser-induced photocurrents measured experimentally in magnetic bilayer systems such as Co/Pt. Additionally, we show that femtosecond laser pulses excite strong spin currents in the nonmagnetic Rashba model when the Rashba parameter is large.

cond-mat.mes-hall↗

arXiv2021

Laser-induced torques in spin spirals

We investigate laser-induced torques in magnetically non-collinear ferromagnets with a spin-spiral magnetic structure using \textit{ab-initio} calculations. Since spin-spirals may be used to approximate the magnetization gradients locally in domain walls and skyrmions, our method may be used to obtain the laser-induced torques in such objects from a multiscale approach. Employing the generalized Bloch-theorem we obtain the electronic structure computationally efficiently. We employ our method to assess the laser-induced torques in bcc Fe, hcp Co, and L$_{1}0$ FePt when a spin-spiral magnetic structure is imposed. We find that the laser-induced torques in these magnetically noncollinear systems may be orders of magnitude larger than those in the corresponding magnetically collinear systems and that they exist both for linearly and circularly polarized light. This result suggests that laser-induced torques driven by noncollinear magnetic order or by magnetic fluctuations may contribute significantly to processes in ultrafast magnetism.

cond-mat.mtrl-sci↗

arXiv2021

Short period magnetization texture of B20-MnGe explained by thermally fluctuating local moments

B20-type compounds, such as MnSi and FeGe, host helimagnetic and skyrmion phases at the mesoscale, which are canonically explained by the combination of ferromagnetic isotropic interactions with weaker chiral Dzyaloshinskii-Moriya ones. Mysteriously, MnGe evades this paradigm as it displays a noncollinear magnetic state at a much shorter nanometer scale. Here we show that the length scale and volume-dependent magnetic properties of MnGe stem from purely isotropic exchange interactions, generally obtained in the paramagnetic state. Our approach is validated by comparing MnGe with the canonical B20-helimagnet FeGe. The free energy of MnGe is calculated, from which we show how triple-q magnetic states can stabilize by adding higher-order interactions.

cond-mat.mtrl-sci↗

arXiv2021

Tailoring the anomalous Hall effect of SrRuO$_3$ thin films by strain: a first principles study

Motivated by the recently observed unconventional Hall effect in ultra-thin films of ferromagnetic SrRuO$_3$ (SRO) we investigate the effect of strain-induced oxygen octahedral distortion in the electronic structure and anomalous Hall response of the SRO ultra-thin films by virtue of density functional theory calculations. Our findings reveal that the ferromagnetic SRO films grown on SrTiO$_3$ (in-plane strain of $-$0.47$\%$) have an orthorhombic (both tilting and rotation) distorted structure and with an increasing amount of substrate-induced compressive strain the octahedral tilting angle is found to be suppressed gradually, with SRO films grown on NdGaO$_3$ (in-plane strain of $-$1.7$\%$) stabilized in the tetragonal distorted structure (with zero tilting). Our Berry curvature calculations predict a positive value of the anomalous Hall conductivity of $+$76\,S/cm at $-$1.7$\%$ strain, whereas it is found to be negative ($-$156\,S/cm) at $-$0.47$\%$ strain. We attribute the found behavior of the anomalous Hall effect to the nodal point dynamics in the electronic structure arising in response to tailoring the oxygen octahedral distortion driven by the substrate-induced strain. We also calculate strain-mediated anomalous Hall conductivity as a function of reduced magnetization obtained by scaling down the magnitude of the exchange field inside Ru atoms finding good qualitative agreement with experimental observations, which indicates a strong impact of longitudinal thermal fluctuations of Ru spin moments on the anomalous Hall effect in this system.

cond-mat.mtrl-sci↗