arXiv subjects

Stefan Blügel

Publications and source records attributed to Stefan Blügel.

At least 127 records · Page 7Linked to original sources

arXiv2020

Ubiquitous impact of localised impurity states on the exchange coupling mechanism in magnetic topological insulators

Since the discovery of the quantum anomalous Hall effect in the magnetically doped topological insulators (MTI) Cr:(Bi,Sb)$_2$Te$_3$ and V:(Bi,Sb)$_2$Te$_3$, the search for the exchange coupling mechanisms underlying the onset of ferromagnetism has been a central issue, and a variety of different scenarios have been put forward. By combining resonant photoemission, X-ray magnetic dichroism and multiplet ligand field theory, we determine the local electronic and magnetic configurations of V and Cr impurities in (Bi,Sb)$_2$Te$_3$. While strong pd hybridisation is found for both dopant types, their 3d densities of states show pronounced differences. State-of-the-art first-principles calculations show how these impurity states mediate characteristic short-range pd exchange interactions, whose strength sensitively varies with the position of the 3d states relative to the Fermi level. Measurements on films with varying host stoichiometry support this trend. Our results establish the essential role of impurity-state mediated exchange interactions in the magnetism of MTI.

cond-mat.str-el↗

arXiv2020

Topological magneto-optical effects and their quantization in noncoplanar antiferromagnets

Reflecting the fundamental interactions of polarized light with magnetic matter, magneto-optical effects are well known since more than a century. The emergence of these phenomena is commonly attributed to the interplay between exchange splitting and spin-orbit coupling in the electronic structure of magnets. Using theoretical arguments, we demonstrate that topological magneto-optical effects can arise in noncoplanar antiferromagnets due to the finite scalar spin chirality, without any reference to exchange splitting or spin-orbit coupling. We propose spectral integrals of certain magneto-optical quantities that uncover the unique topological nature of the discovered effect. We also find that the Kerr and Faraday rotation angles can be quantized in insulating topological antiferromagnets in the low-frequency limit, owing to nontrivial global properties that manifest in quantum topological magneto-optical effects. Although the predicted topological and quantum topological magneto-optical effects are fundamentally distinct from conventional light-matter interactions, they can be measured by readily available experimental techniques.

cond-mat.mtrl-sci↗

arXiv2019

The chiral Hall effect of magnetic skyrmions from a cyclic cohomology approach

We demonstrate the emergence of an anomalous Hall effect in chiral magnetic textures which is neither proportional to the net magnetization nor to the well-known emergent magnetic field that is responsible for the topological Hall effect. Instead, it appears already at linear order in the gradients of the magnetization texture and exists for one-dimensional magnetic textures such as domain walls and spin spirals. It receives a natural interpretation in the language of Alain Connes' noncommutative geometry. We show that this chiral Hall effect resembles the familiar topological Hall effect in essential properties while its phenomenology is distinctly different. Our findings make the re-interpretation of experimental data necessary, and offer an exciting twist in engineering the electrical transport through magnetic skyrmions.

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arXiv2019

Orbital Nernst Effect of Magnons

In the past, magnons have been shown to mediate thermal transport of spin in various systems. Here, we reveal that the fundamental coupling of scalar spin chirality, inherent to magnons, to the electronic degrees of freedom in the system can result in the generation of sizeable orbital magnetization and thermal transport of orbital angular momentum. We demonstrate the emergence of the latter phenomenon of orbital Nernst effect by referring to the spin-wave Hamiltonian of kagome ferromagnets, predicting that in a wide range of systems the transverse current of orbital angular momentum carried by magnons in response to an applied temperature gradient can overshadow the accompanying spin current. We suggest that the discovered effect fundamentally correlates with the topological Hall effect of fluctuating magnets, and it can be utilized in magnonic devices for generating magnonic orbital torques.

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arXiv2019

Systematic derivation of realistic spin-models for beyond-Heisenberg solids

We present a systematic derivation of effective lattice spin Hamiltonians derived from a rotationally invariant multi-orbital Hubbard model including a term ensuring Hund's rule coupling. The Hamiltonians are derived down-folding the fermionic degrees of freedom of the Hubbard model into the proper low-energy spin sector using Löwdin partitioning, which will be outlined in detail for the case of two sites and two orbitals at each site. Correcting the ground state systematically up to fourth order in the hopping of electrons, we find for spin $S\geq 1$ a biquadratic, three-spin and four-spin interaction beyond the conventional Heisenberg term. Comparing the puzzling energy spectrum of the magnetic states for a single Fe monolayer on Ru(0001), obtained from density functional theory, with the spin Hamiltonians taken at the limit of classical spins, we show that the previously ignored three-spin interaction can be comparable in size to the conventional Heisenberg exchange.

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arXiv2019

Wannier90 as a community code: new features and applications

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

cond-mat.mtrl-sci↗

arXiv2019

Complex magnetism of B20-MnGe: from spin-spirals, hedgehogs to monopoles

B20 compounds are the playground for various non-trivial magnetic textures such as skyrmions, which are topologically protected states. Recent measurements on B20-MnGe indicate no clear consensus on its magnetic behavior, which is characterized by the presence of either spin-spirals or 3-dimensional objects interpreted to be a cubic lattice of hedgehogs and anti-hedgehogs. Utilizing a massively parallel linear scaling all-electron density functional algorithm, we find from full first-principles simulations on cells containing thousands of atoms that upon increase of the compound volume, the state with lowest energy switches across different magnetic phases: ferromagnetic, spin-spiral, hedgehog and monopole.

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arXiv2019

Mixed topological semimetals driven by orbital complexity in two-dimensional ferromagnets

The concepts of Weyl fermions and topological semimetals emerging in three-dimensional momentum space are extensively explored owing to the vast variety of exotic properties that they give rise to. On the other hand, very little is known about semimetallic states emerging in two-dimensional magnetic materials, which present the foundation for both present and future information technology. Here, we demonstrate that including the magnetization direction into the topological analysis allows for a natural classification of topological semimetallic states that manifest in two-dimensional ferromagnets as a result of the interplay between spin-orbit and exchange interactions. We explore the emergence and stability of such mixed topological semimetals in realistic materials, and point out the perspectives of mixed topological states for current-induced orbital magnetism and current-induced domain wall motion. Our findings pave the way to understanding, engineering and utilizing topological semimetallic states in two-dimensional spin-orbit ferromagnets.

cond-mat.mes-hall↗

arXiv2019

Electron-magnon scattering in elementary ferromagnets from first principles: lifetime broadening and band anomalies

We study the electron-magnon scattering in bulk Fe, Co, and Ni within the framework of many-body perturbation theory implemented in the full-potential linearized augmented-plane-wave method. To this end, a $\mathbf{k}$-dependent self-energy ($GT$ self-energy) describing the scattering of electrons and magnons is constructed from the solution of a Bethe-Salpeter equation for the two-particle (electron-hole) Green function, in which single-particle Stoner and collective spin-wave excitations (magnons) are treated on the same footing. Partial self-consistency is achieved by the alignment of the chemical potentials. The resulting renormalized electronic band structures exhibit strong spin-dependent lifetime effects close to the Fermi energy, which are strongest in Fe. The renormalization can give rise to a loss of quasiparticle character close to the Fermi energy, which we attribute to electron scattering with spatially extended spin waves. This scattering is also responsible for dispersion anomalies in conduction bands of iron and for the formation of satellite bands in nickel. Furthermore, we find a band anomaly at a binding energy of 1.5~eV in iron, which results from a coupling of the quasihole with single-particle excitations that form a peak in the Stoner continuum. This band anomaly was recently observed in photoemission experiments. On the theory side, we show that the contribution of the Goldstone mode to the $GT$ self-energy is expected to (nearly) vanish in the long-wavelength limit. We also present an in-depth discussion about the possible violation of causality when an incomplete subset of self-energy diagrams is chosen.

cond-mat.str-el↗

arXiv2019

Indirect Chiral Magnetic Exchange through Dzyaloshinskii-Moriya--Enhanced RKKY Interactions in Manganese Oxide Chains on Ir(100)

Ruderman-Kittel-Kasuya-Yosida interaction even if their wave functions lack direct overlap. Theory predicts that spin-orbit scattering leads to a Dzyaloshinskii-Moriya type enhancement of this indirect exchange interaction, giving rise to chiral exchange terms. Here we present a combined spin-polarized scanning tunneling microscopy, angle-resolved photoemission, and density functional theory study of MnO$_2$ chains on Ir(100). Whereas we find antiferromagnetic Mn--Mn coupling along the chain, the inter-chain coupling across the non-magnetic Ir substrate turns out to be chiral with a $120^{\circ}$ rotation between adjacent MnO$_2$ chains. Calculations reveal that the Dzyaloshinskii-Moriya interaction results in spin spirals with a periodicity in agreement with experiment. Our findings confirm the existence of indirect chiral magnetic exchange, potentially giving rise to exotic phenomena, such as chiral spin-liquid states in spin ice systems or the emergence of new quasiparticles.

cond-mat.mtrl-sci↗

arXiv2019

Comparison of first-principles methods to extract magnetic parameters in ultra-thin films: Co/Pt(111)

We compare three distinct computational approaches based on first-principles calculations within density functional theory to explore the magnetic exchange and the Dzyaloshinskii-Moriya interactions (DMI) of a Co monolayer on Pt(111), namely (i) the method of infinitesimal rotations of magnetic moments based on the Korringa-Kohn-Rostoker (KKR) Green function method, (ii) the generalized Bloch theorem applied to spiraling magnetic structures and (iii) supercell calculations with non-collinear magnetic moments, the latter two being based on the full-potential linearized augmented plane wave (FLAPW) method. In particular, we show that the magnetic interaction parameters entering micromagnetic models describing the long-wavelength deviations from the ferromagnetic state might be different from those calculated for fast rotating magnetic structures, as they are obtained by using (necessarily rather small) supercell or large spin-spiral wave-vectors. In the micromagnetic limit, which we motivate to use by an analysis of the Fourier components of the domain-wall profile, we obtain consistent results for the spin stiffness and DMI spiralization using methods (i) and (ii). The calculated spin stiffness and Curie temperature determined by subsequent Monte Carlo simulations are considerably higher than estimated from the bulk properties of Co, a consequence of a significantly increased nearest-neighbor exchange interaction in the Co-monolayer (+50%). The calculated results are carefully compared with the literature.

cond-mat.mtrl-sci↗

arXiv2019

Spin-order dependent anomalous Hall effect and magneto-optical effect in noncollinear antiferromagnets Mn$_{3}X$N ($X$ = Ga, Zn, Ag, and Ni)

Noncollinear antiferromagnets (AFMs) have recently attracted a lot of attention owing to the potential emergence of exotic spin orders on geometrically frustrated lattices, which can be characterized by corresponding spin chiralities. By performing first-principles density functional calculations together with group-theory analysis and tight-binding modelling, here we systematically study the spin-order dependent anomalous Hall effect (AHE) and magneto-optical effect (MOE) in representative noncollinear AFMs Mn$_{3}X$N ($X$ = Ga, Zn, Ag, and Ni). The symmetry-related tensor shape of the intrinsic anomalous Hall conductivity (IAHC) for different spin orders is determined by analyzing the relevant magnetic point groups. We show that while only the ${xy}$ component of the IAHC tensor is nonzero for right-handed spin chirality, all other elements, $σ_{xy}$, $σ_{yz}$, and $σ_{zx}$, are nonvanishing for a state with left-handed spin chirality owing to lowering of the symmetry. Our tight-binding arguments reveal that the magnitude of IAHC relies on the details of the band structure and that $σ_{xy}$ is periodically modulated as the spin rotates in-plane. The IAHC obtained from first principles is found to be rather large, e.g., it amounts to 359 S/cm in Mn$_{3}$AgN. By extending our analysis to finite frequencies, we calculate the optical isotropy [$σ_{xx}(ω)\approxσ_{yy}(ω)\approxσ_{zz}(ω)$] and the magneto-optical anisotropy [$σ_{xy}(ω)\neqσ_{yz}(ω)\neqσ_{zx}(ω)$] of Mn$_{3}X$N. We argue that the spin-order dependent AHE and MOE are indispensable in detecting complex spin structures in noncollinear AFMs.

cond-mat.mtrl-sci↗

arXiv2019

Unoccupied surface and interface states in Pd thin films deposited on Fe/Ir(111) surface

We present a systematic first-principles study of the electronic surface states and resonances occuring in thin films of Pd of various thicknesses deposited on a single ferromagnetic monolayer of Fe on top of Ir(111) substrate. This system is of interest since one Pd layer deposited on Fe/Ir(111) hosts small magnetic skyrmions. The latter are topological magnetic objects with swirling spin-textures with possible implications in the context of spintronic devices since they have the potential to be used as magnetic bits for information technology. The stabilization, detection and manipulation of such non-collinear magnetic entities require a quantitative investigation and a fundamental understanding of their electronic structure. Here we investigate the nature of the unoccupied electronic states in Pd/Fe/Ir(111), which are essential in the large spin-mixing magnetoresistance (XMR) signature captured using non spin-polarized scanning tunnelling microscopy [Crum et al., Nat. Commun. {\bf 6} 8541 (2015); Hanneken et al., Nat. Nanotech. {\bf 10}, 1039 (2015)]. To provide a complete analysis, we investigate bare Fe/Ir(111) and Pd$_{n=2,7}$/Fe/Ir(111) surfaces. Our results demonstrate the emergence of surface and interface states after deposition of Pd monolayers, which are strongly impacted by the large spin-orbit coupling of Ir surface.

cond-mat.mtrl-sci↗

arXiv2019

Spirit: Multifunctional Framework for Atomistic Spin Simulations

The \textit{Spirit} framework is designed for atomic scale spin simulations of magnetic systems of arbitrary geometry and magnetic structure, providing a graphical user interface with powerful visualizations and an easy to use scripting interface. An extended Heisenberg type spin-lattice Hamiltonian including competing exchange interactions between neighbors at arbitrary distance, higher-order exchange, Dzyaloshinskii-Moriya and dipole-dipole interactions is used to describe the energetics of a system of classical spins localised at atom positions. A variety of common simulations methods are implemented including Monte Carlo and various time evolution algorithms based on the Landau-Lifshitz-Gilbert equation of motion, which can be used to determine static ground state and metastable spin configurations, sample equilibrium and finite temperature thermodynamical properties of magnetic materials and nanostructures or calculate dynamical trajectories including spin torques induced by stochastic temperature or electric current. Methods for finding the mechanism and rate of thermally assisted transitions include the geodesic nudged elastic band method, which can be applied when both initial and final states are specified, and the minimum mode following method when only the initial state is given. The lifetime of magnetic states and rate of transitions can be evaluated within the harmonic approximation of transition-state theory. The framework offers performant CPU and GPU parallelizations. All methods are verified and applications to several systems, such as vortices, domain walls, skyrmions and bobbers are described.

cond-mat.mes-hall↗

arXiv2018

Dzyaloshinskii-Moriya interaction at disordered interfaces from ab initio theory: robustness against intermixing and tunability through dusting

The Dzyaloshinskii-Moriya interaction (DMI), which is essential for the stabilization of topologically non-trivial chiral magnetic textures such as skyrmions, is particularly strong in heterostructures of ultra-thin magnetic materials and heavy elements. We explore by density-functional theory calculations the possibility to modify the magnetic properties at Co/Pt interfaces with chemical disorder. In these systems, we find a particular robustness of the DMI against intermixing. Upon dusting the interface with a third element (all $4d$ transition metals and B, Cu, Au and Bi), a strong reduction of the DMI is predicted. This opens up possibilities to tune the DMI through the degrees of intermixing and dusting.

cond-mat.mtrl-sci↗

arXiv2018

Universality of defect-skyrmion interaction profiles

Magnetic skyrmions are prime candidates for future spintronic devices. However, incorporating them as an entity for information technology hinges on their interaction with defects ubiquitous to any device. Here we map from first-principles, the energy-profile of single skyrmions interacting with single-atom impurities, establishing a generic shape as function of the defect's electron filling. Depending on their chemical nature, foreign 3d and 4d transition metal adatoms or surface-implanted defects can either repel or pin skyrmions in PdFe/Ir(111) thin films, which we relate to the degree of filling of bonding and anti-bonding electronic states inherent to the proximity of the non-collinear magnetic structure. Similarities with key concepts of bond theories in catalysis and surface sciences imbue the universality of the shape of the interaction profile and the potential of predicting its interaction. The resulting fundamental understanding may give guidance for the design of devices with surface-implanted defects to generate and control skyrmions.

cond-mat.mes-hall↗

arXiv2018

First-principles investigation of chiral magnetic properties in multilayers: Rh/Co/Pt and Pd/Co/Pt

The magnetic properties of (111)-oriented Rh/Co/Pt and Pd/Co/Pt multilayers are investigated by first-principles calculations. We focus on the interlayer exchange coupling, and identify thicknesses and composition where a typical ferromagnet or a synthetic antiferromagnet across the spacer layer is formed. All systems under investigation show a collinear magnetic intralayer order, but the Dzyaloshinskii-Moriya interaction (DMI) is rather strong for Pd-based systems, so that single magnetic skyrmions can be expected. In general, we find a strong sensitivity of the magnetic parameters (especially the DMI) in Rh-based systems, but Pd-based multilayers are less sensitive to structural details.

cond-mat.mtrl-sci↗

arXiv2018

Duplication, collapse and escape of magnetic skyrmions revealed using a systematic saddle point search method

Various transitions that a magnetic skyrmion can undergo are found in calculations using a method for climbing up the energy surface and converging onto first order saddle points. In addition to collapse and escape through a boundary, the method identifies a transition where the skyrmion divides and forms two skyrmions. The activation energy for this duplication process can be similar to that of collapse and escape. A tilting of the external magnetic field for a certain time interval is found to induce the duplication process in a dynamical simulation. Such a process could turn out to be an important avenue for the creation of skyrmions in future magnetic devices.

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