arXiv subjects

Philipp Rüßmann

Publications and source records attributed to Philipp Rüßmann.

At least 19 recordsLinked to original sources

arXiv2025

Rare-earth atoms on Nb(110) as a platform to engineer topological superconductivity

Helical spin textures in one-dimensional magnetic chains on superconductors can enable topological superconductivity and host Majorana zero modes, independent of the presence of intrinsic spin-orbit coupling. Here, we show that gadolinium (Gd) adatoms, possessing large 4f magnetic moments when placed on a Nb(110) surface, establish indirect exchange interactions mediated by valence electrons, manifesting as Yu-Shiba-Rusinov states. By combining scanning tunneling microscopy and spectroscopy with density functional theory, we analyze the emergence of the Yu-Shiba-Rusinov states in single Gd atoms and Gd dimers and uncover the underlying magnetic interaction mechanisms, on the basis of which we predict by means of spin-dynamics simulations the formation of stable chiral Néel-type spin-spiral configurations in Gd chains. These findings highlight rare-earth magnets as a promising platform for precisely tuning spin-spiral ground states, an essential prerequisite for the realization of topological superconductivity.

cond-mat.supr-con↗

arXiv2025

Quasiparticle interference on the surface of Bi$_{\mathbf{2}}$Se$_{\mathbf{3}}$ terminated (PbSe)$_{\mathbf 5}$(Bi$_{\mathbf 2}$Se$_{\mathbf 3}$)$_{\mathbf 6}$

Among the family of topological superconductors derived from {\BiSe}, $\mathrm{Cu}_x(\mathrm{PbSe})_{5}(\mathrm{Bi}_{2}\mathrm{Se}_{3})_{6}$ is unique in its surface termination of a single quintuple layer (QL) of the topological insulator (TI) \BiSe{} on an ordinary insulator PbSe. Here, we report a combined scanning tunneling microscopy (STM) and density functional theory (DFT) characterization of the cleaved surface of the parent compound $(\mathrm{PbSe})_{5}(\mathrm{Bi}_{2}\mathrm{Se}_{3})_{6}$ (PSBS). Interestingly, the potential disorder due to the random distribution of native defects is only $Γ\sim 4~\mathrm{meV}$, comparable to the smallest reported for TIs. Performing high-resolution quasiparticle interference imaging (QPI) near the Fermi energy ($E-E_\mathrm{F} = -1~\mathrm{eV}~\mathrm{to}~0.6~\mathrm{eV}$) we reconstruct the dispersion relation of the dominant spectral feature and our ab initio calculations show that this surface feature originates from two bands with Rashba-like splitting due to strong spin-orbit coupling and inversion symmetry breaking. Moreover, only a small hexagonal distortion of the calculated Fermi surface is seen in the full momentum space distribution of the measured scattering data. Nevertheless, the scattering pattern at lower energies transforms into a flower-like shape with suppressed intensity along the $\overline{Γ\mathrm{K}}$ direction. We show that this effect is not due to the forbidden backscattering in the spin-momentum locked surface state in Bi$_2$Se$_3$ but reflects the threefold symmetry of the scattering potential.

cond-mat.mes-hall↗

arXiv2025

Ab initio investigation of the topological Hall effect caused by magnetic skyrmions in Pd/Fe/Ir(111)

We present an ab-initio computational analysis of the topological Hall effect arising from stable magnetic skyrmions in the Pd/Fe/Ir(111) film using non-collinear spin density functional calculations within the Korringa-Kohn-Rostoker (KKR) Green function method. The semiclassical Boltzmann transport equation is employed for the resistivity and the Hall angle of the system. We explore the influence of the skyrmion size and the impact of disorder on the topological Hall angle.

cond-mat.mtrl-sci↗

arXiv2024

High-throughput magnetic co-doping and design of exchange interactions in a topological insulator

Using high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the TI. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators and topological quantum computing. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.

cond-mat.mtrl-sci↗

arXiv2024

Low-energy modeling of three-dimensional topological insulator nanostructures

We develop an accurate nanoelectronic modeling approach for realistic three-dimensional topological insulator nanostructures and investigate their low-energy surface-state spectrum. Starting from the commonly considered four-band $\boldsymbol{\mathrm{k\cdot p}}$ bulk model Hamiltonian for the Bi$_2$Se$_3$ family of topological insulators, we derive new parameter sets for Bi$_2$Se$_3$, Bi$_2$Te$_3$ and Sb$_2$Te$_3$. We consider a fitting strategy applied to \emph{ab initio} band structures around the $Γ$ point that ensures a quantitatively accurate description of the low-energy bulk and surface states, while avoiding the appearance of unphysical low-energy states at higher momenta, something that is not guaranteed by the commonly considered perturbative approach. We analyze the effects that arise in the low-energy spectrum of topological surface states due to band anisotropy and electron-hole asymmetry, yielding Dirac surface states that naturally localize on different side facets. In the thin-film limit, when surface states hybridize through the bulk, we resort to a thin-film model and derive thickness-dependent model parameters from \emph{ab initio} calculations that show good agreement with experimentally resolved band structures, unlike the bulk model that neglects relevant many-body effects in this regime. Our versatile modeling approach offers a reliable starting point for accurate simulations of realistic topological material-based nanoelectronic devices.

cond-mat.mes-hall↗

arXiv2024

Helical Topological Superconducting Pairing at Finite Excitation Energies

We propose helical topological superconductivity away from the Fermi surface in three-dimensional time-reversal-symmetric odd-parity multiband superconductors. In these systems, pairing between electrons originating from different bands is responsible for the corresponding topological phase transition. Consequently, a pair of helical topological Dirac surface states emerges at finite excitation energies. These helical Dirac surface states are tunable in energy by chemical potential and strength of band-splitting. They are protected by time-reversal symmetry combined with crystalline two-fold rotation symmetry. We suggest concrete materials in which this phenomenon could be observed.

cond-mat.mes-hall↗

arXiv2023

Single in situ Interface Characterization Composed of Niobium and a Selectively Grown (Bi$_{1-x}$Sb$_x$)$_2$Te$_3$ Topological Insulator Nanoribbon

With increasing attention in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a $s$-type superconductor and a topological insulator. Up to this point the interface analysis was mainly focused on in situ prepared Josephson junctions, which consist of two coupled single interfaces or to ex-situ fabricated single interface devices. In our work we utilize a novel fabrication process, combining selective area growth and shadow evaporation which allows the characterization of a single in situ fabricated Nb/$\mathrm{(Bi_{0.15}Sb_{0.85})_2Te_3}$ nano interface. The resulting high interface transparency is apparent by a zero bias conductance increase by a factor of 1.7. Furthermore, we present a comprehensive differential conductance analysis of our single in situ interface for various magnetic fields, temperatures and gate voltages. Additionally, density functional theory calculations of the superconductor/topological insulator interface are performed in order to explain the peak-like shape of our differential conductance spectra and the origin of the observed smearing of conductance features.

cond-mat.mes-hall↗

arXiv2023

Atomic diffusion-induced polarization and superconductivity in topological insulator-based heterostructures

The proximity effect at a highly transparent interface of an s-wave superconductor (S) and a topological insulator (TI) provides a promising platform to create Majorana zero modes in artificially designed heterostructures. However, structural and chemical issues pertinent to such interfaces are poorly explored so far. Here, we report the discovery of Pd diffusion induced polarization at interfaces between superconductive Pd$_{1+x}$(Bi$_{0.4}$Te$_{0.6}$)$_2$ (xPBT, $0\le x \le 1$) and Pd-intercalated Bi$_2$Te$_3$ by using atomic-resolution scanning transmission electron microscopy. Our quantitative image analysis reveals that nanoscale lattice strain and QL polarity synergistically suppress and promote the Pd diffusion at the normal and parallel interfaces, formed between Te-Pd-Bi triple layers (TLs) and Te-Bi-Te-Bi-Te quintuple layers (QLs), respectively. Further, our first-principles calculations unveil that the superconductivity of xPBT phase and topological nature of Pd-intercalated Bi$_2$Te$_3$ phase are robust against the broken inversion symmetry. These findings point out the necessity of considering coexistence of electric polarization with superconductivity and topology in such S-TI systems.

cond-mat.mtrl-sci↗

arXiv2023

Density-functional description of materials for topological qubits and superconducting spintronics

Interfacing superconductors with magnetic or topological materials offers a playground where novel phenomena like topological superconductivity, Majorana zero modes, or superconducting spintronics are emerging. In this work, we discuss recent developments in the Kohn-Sham Bogoliubov-de Gennes method, which allows to perform material-specific simulations of complex superconducting heterostructures on the basis of density functional theory. As a model system we study magnetically-doped Pb. In our analysis we focus on the interplay of magnetism and superconductivity. This combination leads to Yu-Shiba-Rusinov (YSR) in-gap bound states at magnetic defects and the breakdown of superconductivity at larger impurity concentrations. Moreover, the influence of spin-orbit coupling and on orbital splitting of YSR states as well as the appearance of a triplet component in the order parameter is discussed. These effects can be exploited in S/F/S-type devices (S=superconductor, F=ferromagnet) in the field of superconducting spintronics.

cond-mat.supr-con↗

arXiv2023

Inter-orbital Cooper pairing at finite energies in Rashba surface states

Multi-band effects in hybrid structures provide a rich playground for unconventional superconductivity. We combine two complementary approaches based on density-functional theory (DFT) and effective low-energy model theory in order to investigate the proximity effect in a Rashba surface state in contact to an $s$-wave superconductor. We discuss these synergistic approaches and combine the effective model and DFT analysis at the example of a Au/Al heterostructure. This allows us to predict finite-energy superconducting pairing due to the interplay of the Rashba surface state of Au, and hybridization with the electronic structure of superconducting Al. We investigate the nature of the induced superconducting pairing and quantify its mixed singlet-triplet character. Our findings demonstrate general recipes to explore real material systems that exhibit inter-orbital pairing away from the Fermi energy.

cond-mat.supr-con↗

arXiv2022

Proximity induced superconductivity in a topological insulator

Interfacing a topological insulator (TI) with an $s$-wave superconductor (SC) is a promising material platform that offers the possibility to realize a topological superconductor through which Majorana-based topologically protected qubits can be engineered. In our computational study of the prototypical SC/TI interface between Nb and Bi$_2$Te$_3$, we identify the benefits and possible bottlenecks of this potential Majorana material platform. Bringing Nb in contact with the TI film induces charge doping from the SC to the TI, which shifts the Fermi level into the TI conduction band. For thick TI films, this results in band bending leading to the population of trivial TI quantum-well states at the interface. In the superconducting state, we uncover that the topological surface state experiences a sizable superconducting gap-opening at the SC/TI interface, which is furthermore robust against fluctuations of the Fermi energy. We also show that the trivial interface state is only marginally proximitized, potentially obstructing the realization of Majorana-based qubits in this material platform.

cond-mat.mes-hall↗

arXiv2022

Link between Weyl-fermion chirality and spin texture

Topological semimetals have recently attracted great attention due to prospective applications governed by their peculiar Fermi surfaces. Weyl semimetals host chiral fermions that manifest as pairs of non-degenerate massless Weyl points in their electronic structure, giving rise to novel macroscopic quantum phenomena such as the chiral anomaly, an unusual magnetoresistance, and various kinds of Hall effects These properties enable the engineering of non-local electric transport devices, magnetic sensors and memories, and spintronics devices. Nevertheless, little is known about the underlying spin- and orbital-degrees of freedom of the electron wave functions in Weyl semimetals, that govern the electric transport. Here, we give evidence that the chirality of the Weyl points in the Type-II Weyl semimetal MoTe$_2$ is directly linked to the spin texture and orbital angular momentum of the electron wave functions. By means of state-of-the-art spin- and momentum-resolved photoemission spectroscopy the spin- and orbital texture in the Fermi surface is directly resolved. Supported by first-principles calculations, we examined the relationship between the topological chiral charge and spin texture, which significantly contributes to the understanding of the electronic structure in topological quantum materials.

cond-mat.mtrl-sci↗

arXiv2022

Skyrmionic Spin Structures in Layered Fe5GeTe2 Up To Room Temperature

The role of the crystal lattice, temperature and magnetic field for the spin structure formation in the 2D van der Waals magnet Fe5GeTe2 is a key open question. Using Lorentz transmission electron microscopy, we experimentally observe topological spin structures up to room temperature in the metastable pre-cooling and stable post-cooling phase of Fe5GeTe2. Over wide temperature and field ranges, skyrmionic magnetic bubbles form without preferred chirality, which is indicative of a centrosymmetric crystal structure. In the pre-cooling phase, these bubbles are observable even without the application of an external field, while in the post-cooling phase, a transformation from bubble domains to stripe domains is seen. To understand the magnetic order in Fe5GeTe2 we compare macroscopic magnetometry characterization results with microscopic density functional theory calculation. Our results show that even up to room temperature, topological spin structures can be stabilized in centrosymmetric van der Waals magnets.

cond-mat.mes-hall↗

arXiv2022

Magnetic domain walls of the van der Waals material Fe$_3$GeTe$_2$

Among two-dimensional materials, Fe$_3$GeTe$_2$ has come to occupy a very important place owing to its ferromagnetic nature with one of the highest Curie temperatures among known van der Waals materials and the potential for hosting skyrmions. In this combined experimental and theoretical work, we investigate the magnetic bubble domains as well as the microscopic domain wall profile using spin-polarized scanning tunneling microscopy in combination with atomistic spin-dynamics simulations performed with parameters from density functional theory calculations. We find a weak magneto-electric effect influencing the domain wall width by the electric field in the tunneling junction and determine the critical magnetic field for the collapse of the bubble domains. Our findings shed light on the origins of complex magnetism that Fe$_3$GeTe$_2$ exhibits.

cond-mat.mtrl-sci↗

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↗

arXiv2020

Incipient antiferromagnetism in the Eu-doped topological insulator Bi$_2$Te$_3$

Rare earth ions typically exhibit larger magnetic moments than transition metal ions and thus promise the opening of a wider exchange gap in the Dirac surface states of topological insulators. Yet, in a recent photoemission study of Eu-doped Bi$_2$Te$_3$ films, the spectra remained gapless down to $T = 20\;\text{K}$. Here, we scrutinize whether the conditions for a substantial gap formation in this system are present by combining spectroscopic and bulk characterization methods with theoretical calculations. For all studied Eu doping concentrations, our atomic multiplet analysis of the $M_{4,5}$ x-ray absorption and magnetic circular dichroism spectra reveals a Eu$^{2+}$ valence and confirms a large magnetic moment, consistent with a $4f^7 \; {^8}S_{7/2}$ ground state. At temperatures below $10\;\text{K}$, bulk magnetometry indicates the onset of antiferromagnetic (AFM) ordering. This is in good agreement with density functional theory, which predicts AFM interactions between the Eu impurities. Our results support the notion that antiferromagnetism can coexist with topological surface states in rare-earth doped Bi$_2$Te$_3$ and call for spectroscopic studies in the kelvin range to look for novel quantum phenomena such as the quantum anomalous Hall effect.

cond-mat.str-el↗

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↗