arXiv subjects

Stefan Blügel

Publications and source records attributed to Stefan Blügel.

At least 109 records · Page 6Linked to original sources

arXiv2020

The interplay of Dzyaloshinskii-Moriya and Kitaev interactions for magnonic properties of Heisenberg-Kitaev honeycomb ferromagnets

The properties of Kitaev materials are attracting ever increasing attention owing to their exotic properties. In realistic two-dimensional materials, Kitaev interaction is often accompanied by the Dzyloshinskii-Moriya interaction, which poses a challenge of distinguishing their magnitude separately. In this work, we demonstrate that it can be done by accessing magnonic transport properties. By studying honeycomb ferromagnets exhibiting Dzyaloshinskii-Moriya and Kitaev interactions simultaneously, we reveal non-trivial magnonic topological properties accompanied by intricate magnonic transport characteristics as given by thermal Hall and magnon Nernst effects. We also investigate the effect of a magnetic field, showing that it does not only break the symmetry of the system but also brings drastic modifications to magnonic topological transport properties, which serve as hallmarks of the relative strength of anisotropic exchange interactions. Based on our findings, we suggest strategies to estimate the importance of Kitaev interactions in real materials.

cond-mat.str-el↗

arXiv2020

Dynamical and current-induced Dzyaloshinskii-Moriya interaction: Role for damping, gyromagnetism, and current-induced torques in noncollinear magnets

Both applied electric currents and magnetization dynamics modify the Dzyaloshinskii-Moriya interaction (DMI), which we call current-induced DMI (CIDMI) and dynamical DMI (DDMI), respectively. We report a theory of CIDMI and DDMI. The inverse of CIDMI consists in charge pumping by a time-dependent gradient of magnetization $\partial^2 M(r,t)/\partial r\partial t$, while the inverse of DDMI describes the torque generated by $\partial^2 M(r,t)/\partial r\partial t$. In noncollinear magnets CIDMI and DDMI depend on the local magnetization direction. The resulting spatial gradients correspond to torques that need to be included into the theories of Gilbert damping, gyromagnetism, and current-induced torques (CITs) in order to satisfy the Onsager reciprocity relations. CIDMI is related to the modification of orbital magnetism induced by magnetization dynamics, which we call dynamical orbital magnetism (DOM), and spatial gradients of DOM contribute to charge pumping. We present applications of this formalism to the CITs and to the torque-torque correlation in textured Rashba ferromagnets.

cond-mat.other↗

arXiv2020

Imprinting and driving electronic orbital magnetism using magnons

Magnons, as the most elementary excitations of magnetic materials, have recently emerged as a prominent tool in electrical and thermal manipulation and transport of spin, and magnonics as a field is considered as one of the pillars of modern spintronics. On the other hand, orbitronics, which exploits the orbital degree of freedom of electrons rather than their spin, emerges as a powerful platform in efficient design of currents and redistribution of angular momentum in structurally complex materials. Here, we uncover a way to bridge the worlds of magnonics and electronic orbital magnetism, which originates in the fundamental coupling of scalar spin chirality, inherent to magnons, to the orbital degree of freedom in solids. We show that this can result in efficient generation and transport of electronic orbital angular momentum by magnons, thus opening the road to combining the functionalities of magnonics and orbitronics to their mutual benefit in the realm of spintronics applications.

cond-mat.str-el↗

arXiv2020

Orbital Rashba effect in surface oxidized Cu film

Recent experimental observation of unexpectedly large current-induced spin-orbit torque in surface oxidized Cu on top of a ferromagnet suggested a possible role of the orbital Rashba effect (ORE). With this motivation, we investigate the ORE from first principles by considering an oxygen monolayer on top of a Cu(111) film. We show that surface oxidization of Cu film leads to gigantic enhancement of the ORE for states near the Fermi surface. The resulting chiral orbital texture in the momentum space is exceptionally strong, reaching $\sim 0.5\hbar$ in magnitude. We find that resonant hybridization between O $p$-states and Cu $d$-states is responsible for the emergence of the ORE. We demonstrate that application of an external electric field generates huge orbital Hall current, which is an order of magnitude larger than the spin Hall current found in heavy metals. This implies that "orbital torque" mechanism may be significant in surface oxidized Cu/ferromagnet structures. It also encourages experimental verification of the orbital texture in surface oxidized Cu through optical measurements such as angle-resolved photoemission spectroscopy.

cond-mat.mes-hall↗

arXiv2020

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

By means of systematic first-principles calculations based on density functional theory we search for suitable materials that can host antiferromagnetically coupled skyrmions. We concentrate on fcc-stacked (111)-oriented metallic $Z$/Co/Pt ($Z=4d$ series: Y$-$Pd, the noble metals: Cu, Ag, Au, post noble metals: Zn and Cd) magnetic multilayers of films of monatomic thickness. We present quantitative trends of magnetic properties: Magnetic moments, interlayer exchange coupling, spin-stiffness, Dzyaloshinskii-Moriya interaction, magnetic anisotropy, and the critical temperature. We show that some of the $Z$ elements (Zn, Y, Zr, Nb, Tc, Ru, Rh, and Cd) can induce antiferromagnetic interlayer coupling between the magnetic Co layers, and that they influence the easy magnetization axis. Employing a multiscale approach, we transfer the micromagnetic parameters determined from $ab$ $initio$ to a micromagnetic energy functional and search for one-dimensional spin-spiral solutions and two-dimensional skyrmions. We determine the skyrmion radius by numerically solving the equation of the skyrmion profile. We found an analytical expression for the skyrmion radius that covers our numerical results and is valid for a large regime of micromagnetic parameters. Based on this expression we have proposed a model that allows to extrapolate from the $ab$ $initio$ results of monatomic films to multilayers with Co films consisting of several atomic layers containing $10\,$nm skyrmions. We found thickness regimes where tiny changes of the film thickness may alter the skyrmion radius by orders of magnitude. We estimated the skyrmion size as function of temperature and found that the size can easily double going from cryogenic to room temperature. We suggest promising material systems for ferromagnetically and antiferromagnetically coupled spin-spiral and skyrmion systems.

cond-mat.mtrl-sci↗

arXiv2020

The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator

The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of complex workflows in a database. We present the development of the AiiDA-KKR plugin that allows to perform a large number of ab initio impurity embedding calculations based on the relativistic full-potential Korringa-Kohn-Rostoker Green function method. The capabilities of the AiiDA-KKR plugin are demonstrated with the calculation of several thousand impurities embedded into the prototypical topological insulator Sb2Te3. The results are collected in the JuDiT database which we use to investigate chemical trends as well as Fermi level and layer dependence of physical properties of impurities. This includes the study of spin moments, the impurity's tendency to form in-gap states or its effect on the charge doping of the host-crystal. These properties depend on the detailed electronic structure of the impurity embedded into the host crystal which highlights the need for ab initio calculations in order to get accurate predictions.

cond-mat.mtrl-sci↗

arXiv2020

Magnetic skyrmions, chiral kinks and holomorphic functions

We present a novel approach to understanding the extraordinary diversity of magnetic skyrmion solutions. Our approach combines a new classification scheme with efficient analytical and numerical methods. We introduce the concept of chiral kinks to account for regions of disfavoured chirality in spin textures, and classify two-dimensional magnetic skyrmions in terms of closed domain walls carrying such chiral kinks. In particular, we show that the topological charge of magnetic skyrmions can be expressed in terms of the constituent closed domain walls and chiral kinks. Guided by our classification scheme, we propose a method for creating hitherto unknown magnetic skyrmions which involves initial spin configurations formulated in terms of holomorphic functions and subsequent numerical energy minimization. We numerically study the stability of the resulting magnetic skyrmions for a range of external fields and anisotropy parameters, and provide quantitative estimates of the stability range for the whole variety of skyrmions with kinks. We show that the parameters limiting this range can be well described in terms of the relative energies of particular skyrmion solutions and isolated stripes with and without chiral kinks.

cond-mat.str-el↗

arXiv2020

Strong Spin-Orbit Torque effect on magnetic defects due to topological surface state electrons in Bi$_{2}$Te$_{3}$

We investigate the spin-orbit torque exerted on the magnetic moments of the transition-metal impurities Cr, Mn, Fe and Co, embedded in the surface of the topological insulator Bi$_{2}$Te$ _{3} $, in response to an electric field and a consequent electrical current flow in the surface. The multiple scattering problem of electrons off impurity atoms is solved by first-principles calculations within the full-potential relativistic Korringa-Kohn-Rostoker (KKR) Green function method, while the spin-orbit torque calculations are carried out by combining the KKR method with the semiclassical Boltzmann transport equation. We analyze the correlation of the spin-orbit torque to the spin accumulation and spin flux in the defects. We compare the torque on different magnetic impurities and unveil the effect of resonant scattering. In addition, we calculate the resistivity and the Joule heat as a function of the torque in these systems. We predict that the Mn/Bi$_{2}$Te$_{3}$ is optimal among the studied systems.

cond-mat.mtrl-sci↗

arXiv2020

Plumbene on a magnetic substrate: a combined STM and DFT study

As heavy analog of graphene, plumbene is a two-dimensional material with strong spin-orbit coupling effects. Using scanning tunneling microscopy (STM), we observe that Pb forms a flat honeycomb lattice on an Fe monolayer on Ir(111). In contrast, without the Fe layer, a c(2x4) structure of Pb on Ir(111) is found. We use density functional theory (DFT) calculations to rationalize these findings and analyze the impact of the hybridization on the plumbene band structure. In the unoccupied states the splitting of the Dirac cone by spin-orbit interaction is clearly observed while in the occupied states of the freestanding plumbene we find a band inversion that leads to the formation of a topologically non-trivial gap. Exchange splitting as mediated by the strong hybridization with the Fe layer drives a quantum spin Hall to quantum anomalous Hall state transition.

cond-mat.mtrl-sci↗

arXiv2020

First-principles study of the electronic and magnetic properties of cubic GdCu compound

The structural, electronic, and magnetic properties of bulk GdCu (CsCl-type) are investigated using spin density functional theory, where highly localized $4f$ orbitals are treated within LDA+$U$ and GGA+$U$ methods. The calculated magnetic ground state of GdCu using collinear as well as spin spiral calculations exhibits a C-type antiferromagnetic configuration representing a spin spiral propagation vector $\mathbf{Q}=\frac{2π}{a}(\frac{1}{2},\frac{1}{2},0)$. The parameters of the effective Heisenberg Hamiltonian are evaluated from a self-consistent electronic structure and are used to determine the magnetic transition temperature. The estimated Néel temperature of the cubic GdCu using GGA+$U$ and LDA+$U$ density functionals within the mean field and random phase approximations are in good agreement with the experimentally measured values. In particular, the theoretical understanding of the experimentally observed core Gd $4f$ levels shifting in photoemission spectroscopy experiments is investigated in detail. By employing the self-consistent constrained random-phase approximation we determined the strength of the effective Coulomb interaction (Hubbard $U$) between localized $4f$ electrons. We find that, the shift of Gd-$4f$ states in GdCu with respect to bulk Gd within DFT+$U$ is sensitive to choice of lattice parameter. The calculations for $4f$-level shifts using DFT+$U$ methods as well as Hubbard-1 approximation are not consistent with the experimental findings.

cond-mat.str-el↗

arXiv2020

Effective Seiberg-Witten gauge theory of noncollinear magnetism

Smoothly varying magnetization textures such as domain walls, skyrmions or hopfions serve as promising candidates for the information bits of the future. Understanding their physical properties is both a major field of interest and a theoretical challenge, involving the physics on different length scales. Here, we apply the phase space formulation of quantum mechanics to magnetic insulators and metals in the limit of zero temperature to obtain a gradient expansion in terms of real-space derivatives of the magnetization. Our primary focus is the anomalous Hall effect in noncollinear magnets which serves as an important proxy in the detection of localized magnetic structures. We formulate the problem in the language of noncommutative fiber bundles and make the central finding that the semiclassical expansion of the density matrix and the Berry curvature is governed by a construction from string theory which is known as the Seiberg-Witten map. Originally discovered in the effective low-energy behavior of D-branes, this map now gives a geometrical underpinning to gradient expansion techniques in noncollinear magnets and offers a radically new perspective on their electronic properties.

cond-mat.mes-hall↗

arXiv2020

Theory of Current-Induced Angular Momentum Transfer Dynamics in Spin-Orbit Coupled Systems

Motivated by the importance of understanding competing mechanisms to current-induced spin-orbit torque in complex magnets, we develop a unified theory of current-induced spin-orbital coupled dynamics. The theory describes angular momentum transfer between different degrees of freedom in solids, e.g., the electron orbital and spin, the crystal lattice, and the magnetic order parameter. Based on the continuity equations for the spin and orbital angular momenta, we derive equations of motion that relate spin and orbital current fluxes and torques describing the transfer of angular momentum between different degrees of freedom. We then propose a classification scheme for the mechanisms of the current-induced torque in magnetic bilayers. Based on our first-principles implementation, we apply our formalism to two different magnetic bilayers, Fe/W(110) and Ni/W(110), which are chosen such that the orbital and spin Hall effects in W have opposite sign and the resulting spin- and orbital-mediated torques can compete with each other. We find that while the spin torque arising from the spin Hall effect of W is the dominant mechanism of the current-induced torque in Fe/W(110), the dominant mechanism in Ni/W(110) is the orbital torque originating in the orbital Hall effect of W. It leads to negative and positive effective spin Hall angles, respectively, which can be directly identified in experiments. This clearly demonstrates that our formalism is ideal for studying the angular momentum transfer dynamics in spin-orbit coupled systems as it goes beyond the "spin current picture" by naturally incorporating the spin and orbital degrees of freedom on an equal footing. Our calculations reveal that, in addition to the spin and orbital torque, other contributions such as the interfacial torque and self-induced anomalous torque within the ferromagnet are not negligible in both material systems.

cond-mat.mes-hall↗

arXiv2020

Atomistic perspective of long lifetimes of small skyrmions at room temperature

The current development to employ magnetic skyrmions in novel spintronic device designs has led to a demand for room temperature-stable skyrmions of ever smaller size. We present extensive studies on skyrmion stability in atomistic magnetic systems in two- and three-dimensional geometries. We show that for materials described by the same micromagnetic parameters, the variation of the atomistic exchange between different neighbors, the stacking order, and the number of layers of the atomic lattice can significantly influence the rate of the thermally activated decay of a skyrmion. These factors alone are important considerations, but it is shown that their combination can open up novel avenues of materials design in the search for sub-10nm skyrmions, as their lifetime can be extended by several orders of magnitude.

cond-mat.mes-hall↗

arXiv2020

Solution to the modified Helmholtz equation for arbitrary periodic charge densities

We present a general method for solving the modified Helmholtz equation without shape approximation for an arbitrary periodic charge distribution, whose solution is known as the Yukawa potential or the screened Coulomb potential. The method is an extension of Weinert's pseudo-charge method [M. Weinert, J. Math. Phys. 22, 2433 (1981)] for solving the Poisson equation for the same class of charge density distributions. The inherent differences between the Poisson and the modified Helmholtz equation are in their respective radial solutions. These are polynomial functions, for the Poisson equation, and modified spherical Bessel functions, for the modified Helmholtz equation. This leads to a definition of a modified pseudo-charge density and modified multipole moments. We have shown that Weinert's convergence analysis of an absolutely and uniformly convergent Fourier series of the pseudo-charge density is transferred to the modified pseudo-charge density. We conclude by illustrating the algorithmic changes necessary to turn an available implementation of the Poisson solver into a solver for the modified Helmholtz equation.

physics.comp-ph↗

arXiv2020

Giant Anomalous Nernst Effect in Noncollinear Antiferromagnetic Mn-based Antiperovskite Nitrides

The anomalous Nernst effect (ANE) - the generation of a transverse electric voltage by a longitudinal heat current in conducting ferromagnets or antiferromagnets - is an appealing approach for thermoelectric power generation in spin caloritronics. The ANE in antiferromagnets is particularly convenient for the fabrication of highly efficient and densely integrated thermopiles as lateral configurations of thermoelectric modules increase the coverage of heat source without suffering from the stray fields that are intrinsic to ferromagnets. In this work, using first-principles calculations together with a group theory analysis, we systematically investigate the spin order-dependent ANE in noncollinear antiferromagnetic Mn-based antiperovskite nitrides Mn$_{3}X$N ($X$ = Ga, Zn, Ag, and Ni). The ANE in Mn$_{3}X$N is forbidden by symmetry in the R1 phase but amounts to its maximum value in the R3 phase. Among all Mn$_{3}X$N compounds, Mn$_{3}$NiN presents the most significant anomalous Nernst conductivity of 1.80 AK$^{-1}$m$^{-1}$ at 200 K, which can be further enhanced if strain, electric, or magnetic fields are applied. The ANE in Mn$_{3}$NiN, being one order of magnitude larger than that in the famous Mn$_{3}$Sn, is the largest one discovered in antiferromagnets so far. The giant ANE in Mn$_{3}$NiN originates from the sharp slope of the anomalous Hall conductivity at the Fermi energy, which can be understood well from the Mott relation. Our findings provide a novel host material for realizing antiferromagnetic spin caloritronics which promises exciting applications in energy conversion and information processing.

cond-mat.mtrl-sci↗

arXiv2020

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

Chiral magnets are of fundamental interest and have important technological ramifications. The origin of chiral magnets lies in the Dzyaloshinskii-Moriya interaction (DMI), an interaction whose experimental and theoretical determination is laborious. We derive an expression that identifies the electric dipole moment as descriptor for the systematic design of chiral magnetic multilayers. Using density functional theory calculations, we determine the DMI of (111)-oriented metallic ferromagnetic $Z$/Co/Pt multilayers of ultrathin films. The non-magnetic layer $Z$ determines the DMI at the Co-Pt interface. The results validate the electric and magnetic dipole moments as excellent descriptors. We found a linear relation between the electric dipole moment of Pt, the Allen electronegativity of $Z$, and the contribution of Pt to the total DMI.

cond-mat.mtrl-sci↗

arXiv2020

Topological-chiral magnetic interactions driven by emergent orbital magnetism

Two hundred years ago, André-Marie Ampère discovered that electric loops in which currents of electrons are generated by a penetrating magnetic field can interact with each other. Here we show that Ampère's observation can be transferred to the quantum realm of interactions between triangular plaquettes of spins on a lattice, where the electrical currents at the atomic scale are associated with a peculiar type of the orbital motion of electrons in response to the non-coplanarity of neighbouring spins playing the role of a magnetic field. The resulting topological orbital moment underlies the relation of the orbital dynamics with the topology of the spin structure. We demonstrate that the interactions of the topological orbital moments with each other and with the spins of the underlying lattice give rise to a new class of magnetic interactions $-$ topological chiral interactions $-$ which can dominate over the celebrated Dzyaloshinskii-Moriya interaction, thus opening a path for the realization of new classes of chiral magnetic materials with three-dimensional magnetization textures such as magnetic hopfions.

cond-mat.mes-hall↗

arXiv2020

Ab-initio Theory of Fourier-transformed Quasiparticle Interference Maps and Application to the Topological Insulator Bi$_2$Te$_3$

The quasiparticle interference (QPI) technique is a powerful tool that allows to uncover the structure and properties of electronic structure of a material combined with scattering properties of defects at surfaces. Recently this technique has been pivotal in proving the unique properties of the surface state of topological insulators which manifests itself in the absence of backscattering. In this work we derive a Green function based formalism for the ab initio computation of Fourier-transformed QPI images. We show the efficiency of our new implementation at the examples of QPI that forms around magnetic and non-magnetic defects at the Bi$_2$Te$_3$ surface. This method allows a deepened understanding of the scattering properties of topologically protected electrons off defects and can be a useful tool in the study of quantum materials in the future.

cond-mat.mes-hall↗