arXiv subjects

G. Bihlmayer

Publications and source records attributed to G. Bihlmayer.

At least 19 recordsLinked to original sources

arXiv2025

Single domain spectroscopic signatures of a magnetic Kagome metal

Spin- and orbital-resolved access to the electronic bands is necessary to establish key properties of quantum materials such as the quantum-geometric tensor. Despite recent revival on magnetic Kagome compounds, no spectroscopic access to their magnetic properties has been available so far due to small domain sizes and lack of appropriate techniques. Furthermore, their real space magnetic texture is often complex and temperature-dependent. We investigate the magnetic Kagome metal DyMn$_6$Sn$_6$ using high-resolution micro-focused circular-dichroic angle-resolved photoemission ($\mu$-CD-ARPES) to probe its magnetic and electronic properties. By tuning the kinetic energy to various features of the Dy $4f$ multiplet, we resolve magnetic domains in samples cryo-cooled down to 20 K. Smaller, but clear signatures are detected in the Mn $3p$ levels. The behavior of both Dy $4f$ and Mn $3p$ features are in remarkable agreement with our modeling based on the Hartree-Fock method, revealing ferrimagnetic alignment of Dy and Mn local moments, and further strengthening our interpretation. Adjusting the energy to the Mn $3d$-dominated valence bands reveals signatures which we relate to the orbital magnetization through a comparison to {\it ab initio} electronic structure calculations. Our study establishes the spectroscopic access to a single magnetic domain in a Kagome metal, paving the way for further research into imaging magnetic phases of novel magnetic materials using $\mu$-CD-ARPES.

cond-mat.mtrl-sci↗

arXiv2025

Spin-orbital mixing in the topological ladder of the two-dimensional metal PtTe$_2$

We visualize the topological ladder and band inversions in PtTe$_2$ using spin-polarized photoemission spectroscopy augmented by three-dimensional momentum imaging. This approach enables the detection of spin polarization in dispersive bands and provides access to topological properties beyond the reach of conventional methods. Extensive mapping of spin-momentum space reveals distinct topological surface states, including a surface Dirac cone at the binding energy $E_B \sim 2.3$ eV and additional states at $E_B \sim 1.6$ eV, $E_B \sim 1.0$ eV, and near the Fermi level. The electronic structure analysis demonstrates strong hybridization between Pt and Te atomic orbitals, confirming the nontrivial topology of these surface states. Furthermore, by comparison to one-step model photoemission calculations, we identify a robust correlation between the initial-state and measured spin polarizations while revealing asymmetries in specific experimental spin textures. These asymmetries, absent in the initial states due to symmetry constraints, arise from the breaking of time-reversal symmetry during the photoemission process, emphasizing the crucial influence of symmetries on experimental signatures of topology.

cond-mat.mtrl-sci↗

arXiv2024

Spin-dependent $π$$π^{\ast}$ gap in graphene on a magnetic substrate

We present a detailed analysis of the electronic properties of graphene/Eu/Ni(111). By using angle and spin-resolved photoemission spectroscopy and ab initio calculations, we show that the Eu-intercalation of graphene/Ni(111) restores the nearly freestanding dispersion of the $ππ^\ast$ Dirac cones at the K point with an additional lifting of the spin degeneracy due to the mixing of graphene and Eu states. The interaction with the magnetic substrate results in a large spin-dependent gap in the Dirac cones with a topological nature characterized by a large Berry curvature, and a spin-polarized van Hove singularity, whose closeness to the Fermi level gives rise to a polaronic band.

cond-mat.mes-hall↗

arXiv2022

Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals

We use the constrained random phase approximation (cRPA) method to calculate the Hubbard $U$ parameter in four one-dimensional magnetic transition metal atom oxides of composition XO$_2$ (X = Mn, Fe, Co, Ni) on Ir(100). In addition to the expected screening of the oxide, i.e., a significant reduction of the $U$ value by the presence of the metal substrate, we find a strong dependence on the electronic configuration (multiplet) of the X($d$) orbital. Each particular electronic configuration attained by atom X is dictated by the O ligands, as well as by the charge transfer and hybridization with the Ir(100) substrate. We find that MnO$_2$ and NiO$_2$ chains exhibit two different screening regimes, while the case of CoO$_2$ is somewhere in between. The electronic structure of the MnO$_2$ chain remains almost unchanged upon adsorption. Therefore, in this regime, the additional screening is predominantly generated by the electrons of the neighboring metal surface atoms. The screening strength for NiO$_2$/Ir(100) is found to depend on the Ni($d$) configuration in the adsorbed state. The case of FeO$_2$ shows an exceptional behavior, as it is the only insulating system in the absence of metallic substrate and, thus, it has the largest $U$ value. However, this value is significantly reduced by the two mentioned screening effects after adsorption.

cond-mat.mtrl-sci↗

arXiv2021

Nature of Interfacial Dzyaloshinskii-Moriya Interactions in Graphene/Co/Pt(111) Multilayer Heterostructures

DFT calculations within the generalized Bloch theorem approach show that interfacial Dzyaloshinskii-Moriya interactions (DMI) at both interfaces of Graphene/Co$_n$/Pt(111) multilayer heterostructures are decoupled for $n \geq 3$. Unlike the property of magnetocrystalline anisotropy for this system, DMI is not affected by stacking defects in the Co layer. The effect of Graphene (Gr) is to invert the chirality of the vaccum/Co interfacial DMI, overall reducing the DMI of the heterostructure, which is nevertheless dominated by the strong spin-orbit coupling (SOC) of Pt. A spectral analysis in the reciprocal space shows that DMI at both the Gr/Co and Co/Pt interfaces have the same nature, namely SOC-split hybrid bands of $d$-orbital character. This proves that a DMI model based on a single band, such the Rashba DMI model, is insuficient to describe the behaviour of this family of Gr-capped $3d/5d$ metal heterostructures.

cond-mat.mtrl-sci↗

arXiv2021

Filamentary superconductivity of resistively-switched strontium titanate

SrTiO$_3$, although a wide gap insulator, has long been known to become metallic and superconducting at extremely low doping levels. This has given rise to questions concerning the coexistence or interdependence of metallicity, superconductivity, and the material's polar properties. This issue becomes especially intriguing in conjunction with the observation that filamentary metallicity can be induced by means of resistive switching at conditions well below relevant doping levels for homogeneous metallicity. In this study, we demonstrate that resistive switching can also be employed to generate superconductivity at the superconducting transition temperature of $T_c$ $\approx$ 0.2 K in SrTiO$_3$. By combining local characterization of the conductivity with theoretical analysis, we propose that the superconducting properties are associated with the electro-formation of columnar-like bundles with a diameter of 40-50 nm, consisting of metallic filaments surrounded by polar regions. We provide a theoretical model identifying the coexistence of metallic and polar regions as a prerequisite for the filamentary-like superconductivity observed.

cond-mat.supr-con↗

arXiv2021

Mn-rich MnSb2Te4: A topological insulator with magnetic gap closing at high Curie temperatures of 45-50 K

Ferromagnetic topological insulators exhibit the quantum anomalous Hall effect that might be used for high precision metrology and edge channel spintronics. In conjunction with superconductors, they could host chiral Majorana zero modes which are among the contenders for the realization of topological qubits. Recently, it was discovered that the stable 2+ state of Mn enables the formation of intrinsic magnetic topological insulators with A1B2C4 stoichiometry. However, the first representative, MnBi2Te4, is antiferromagnetic with 25 K Néel temperature and strongly n-doped. Here, we show that p-type MnSb2Te4, previously considered topologically trivial, is a ferromagnetic topological insulator in the case of a few percent of Mn excess. It shows (i) a ferromagnetic hysteresis with record high Curie temperature of 45-50 K, (ii) out-of-plane magnetic anisotropy and (iii) a two-dimensional Dirac cone with the Dirac point close to the Fermi level which features (iv) out-of-plane spin polarization as revealed by photoelectron spectroscopy and (v) a magnetically induced band gap that closes at the Curie temperature as demonstrated by scanning tunneling spectroscopy. Moreover, it displays (vi) a critical exponent of magnetization beta~1, indicating the vicinity of a quantum critical point. Ab initio band structure calculations reveal that the slight excess of Mn that substitutionally replaces Sb atoms provides the ferromagnetic interlayer coupling. Remaining deviations from the ferromagnetic order, likely related to this substitution, open the inverted bulk band gap and render MnSb2Te4 a robust topological insulator and new benchmark for magnetic topological insulators.

cond-mat.mtrl-sci↗

arXiv2019

Ab initio analysis of magnetic properties of prototype B20 chiral magnet FeGe

FeGe in the B20 phase is an experimentally well-studied prototypical chiral magnet exhibiting helical spirals, skyrmion lattices and individual skyrmions with a robust length of 70~nm. While the helical spiral ground state can be verified by first-principles calculations based on density functional theory, this feature size could not be reproduced even approximately. To develop a coherent picture of the discrepancy between experiment and theory, we investigate in this work the magnetic properties of FeGe from first-principles using different electronic-structure methods. We study atomistic as well as micromagnetic parameters describing exchange and Dzyaloshinskii-Moriya interactions, and discuss their subtle dependence on computational, structural, and correlation parameters. In particular, we quantify how these magnetic properties are affected by changes of the lattice parameter, different atomic arrangements, exchange and correlation effects, finite Fermi-function broadening, and momentum-space sampling. In addition, we use the obtained atomistic parameters to determine the corresponding Curie temperature, which agrees well with experiments. Our results indicate that the well-known and well-accepted relation between the micromagnetic parameters and the period of the helical structure, is not valid for FeGe. This calls for new experiments exploring the relation by measuring independently the spin stiffness, the spiralization and the period of the helical spin spiral.

cond-mat.mtrl-sci↗

arXiv2019

Kink far below the Fermi level reveals new electron-magnon scattering channel in Fe

Many properties of real materials can be modeled using ab initio methods within a single-particle picture. However, for an accurate theoretical treatment of excited states, it is necessary to describe electron-electron correlations including interactions with bosons: phonons, plasmons, or magnons. In this work, by comparing spin- and momentum-resolved photoemission spectroscopy measurements to many-body calculations carried out with a newly developed first-principles method, we show that a kink in the electronic band dispersion of a ferromagnetic material can occur at much deeper binding energies than expected (E_b=1.5 eV). We demonstrate that the observed spectral signature reflects the formation of a many-body state that includes a photohole bound to a coherent superposition of renormalized spin-flip excitations. The existence of such a many-body state sheds new light on the physics of the electron-magnon interaction which is essential in fields such as spintronics and Fe-based superconductivity.

cond-mat.mes-hall↗

arXiv2018

Anomalous behavior of the electronic structure of (Bi$_{1-x}$In$_x$)$_2$Se$_3$ across the quantum-phase transition from topological to trivial insulator

Using spin- and angle-resolved spectroscopy and relativistic many-body calculations, we investigate the evolution of the electronic structure of (Bi$_{1-x}$In$_x$)$_2$Se$_3$ bulk single crystals around the critical point of the trivial to topological insulator quantum-phase transition. By increasing $x$, we observe how a surface gap opens at the Dirac point of the initially gapless topological surface state of Bi$_2$Se$_3$, leading to the existence of massive fermions. The surface gap monotonically increases for a wide range of $x$ values across the topological and trivial sides of the quantum-phase transition. By means of photon-energy dependent measurements, we demonstrate that the gapped surface state survives the inversion of the bulk bands which occurs at a critical point near $x=0.055$. The surface state exhibits a non-zero in-plane spin polarization which decays exponentially with increasing $x$, and that persists on both the topological and trivial insulator phases. Its out-of-plane spin polarization remains zero demonstrating the absence of a hedgehog spin texture expected from broken time-reversal symmetry. Our calculations reveal qualitative agreement with the experimental results all across the quantum-phase transition upon the systematic variation of the spin-orbit coupling strength. A non-time reversal symmetry breaking mechanism of bulk-mediated scattering processes that increase with decreasing spin-orbit coupling strength is proposed as explanation.

cond-mat.mes-hall↗

arXiv2017

Exploring the subsurface atomic structure of the epitaxially grown phase change material Ge$_2$Sb$_2$Te$_5$

Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material Ge$_{2}$Sb$_{2}$Te$_{5}$ as grown by molecular beam epitaxy. The (111) surface is covered by an intact Te layer, which nevertheless allows to detect the more disordered subsurface layer made of Ge and Sb atoms. Centrally, we find that the subsurface layer is significantly more ordered than expected for metastable Ge$_{2}$Sb$_{2}$Te$_{5}$. Firstly, we show that vacancies are nearly absent within the subsurface layer. Secondly, the potential fluctuation, tracked by the spatial variation of the valence band onset, is significantly less than expected for a random distribution of atoms and vacancies in the subsurface layer. The strength of the fluctuation is compatible with the potential distribution of charged acceptors without being influenced by other types of defects. Thirdly, DFT calculations predict a partially tetrahedral Ge bonding within a disordered subsurface layer, exhibiting a clear fingerprint in the local density of states as a peak close to the conduction band onset. This peak is absent in the STS data implying the absence of tetrahedral Ge, which is likely due to the missing vacancies required for structural relaxation around the shorter tetrahedral Ge bonds. Finally, isolated defect configurations with a low density of $~10^{-4}$/nm$^2$ are identified by comparison of STM and DFT data, which corroborates the significantly improved order in the epitaxial films driven by the build-up of vacancy layers.

cond-mat.mtrl-sci↗

arXiv2017

Quantum spin Hall effect and topological phase transitions in honeycomb antiferromagnets

While the quantum spin Hall (QSH) effect and antiferromagnetic order constitute two of the most promising phenomena for embedding basic spintronic concepts into future technologies, almost all of the QSH insulators known to date are non-magnetic. Here, based on tight-binding arguments and first-principles theory, we predict two-dimensional antiferromagnets with honeycomb lattice structure to exhibit the QSH effect due to the combined symmetry of time reversal and spatial inversion. We identify functionalized Sn films as experimentally feasible examples which reveal large band gaps rendering these systems ideal for energy efficient spintronics applications. Remarkably, we discover that tensile strain can tune the magnetic order in these materials, accompanied by a topological phase transition from the QSH to the quantum anomalous Hall phase.

cond-mat.mtrl-sci↗

arXiv2016

Detection of confined current paths on oxide surfaces by local-conductivity atomic force microscopy with atomic resolution

The analysis of the electronic surface properties of transition metal oxides being key materials for future nanoelectronics requires a direct characterization of the conductivity with highest spatial resolution. Using local conductivity atomic force microscopy (LC-AFM) we demonstrate the possibility of recording current maps with true atomic resolution. The application of this technique on surfaces of reduced TiO$_2$ and SrTiO$_3$ reveals that the distribution of surface conductivity has a significant localized nature. Assisted by density functional theory (DFT) we propose that the presence of oxygen vacancies in the surface layer of such materials can introduce short range disturbances of electronic structure with confinement of metallic states on the nanoscale.

cond-mat.mes-hall↗

arXiv2016

Hund's rule-driven Dzyaloshinskii-Moriya interaction at 3d-5d interfaces

Using relativistic first-principles calculations, we show that the chemical trend of Dzyaloshinskii-Moriya interaction (DMI) in 3d-5d ultrathin films follows Hund's first rule with a tendency similar to their magnetic moments in either the unsupported 3d monolayers or 3d-5d interfaces. We demonstrate that, besides the spin-orbit coupling (SOC) effect in inversion asymmetric noncollinear magnetic systems, the driving force is the 3d orbital occupation and their spin flip/mixing processes with the spin-orbit active 5d states control directly the sign and magnitude of the DMI. The magnetic chirality changes are discussed in the light of the interplay between SOC, Hund's first rule, and the crystal field splitting of d orbitals.

cond-mat.str-el↗

arXiv2016

Fermi surface manipulation by external magnetic field demonstrated for a prototypical ferromagnet

We consider the details of the near-surface electronic band structure of a prototypical ferromagnet, Fe(001). Using high resolution angle-resolved photoemission spectroscopy we demonstrate openings of the spin-orbit induced electronic band gaps near the Fermi level. The band gaps and thus the Fermi surface can be manipulated by changing the remanent magnetization direction. The effect is of the order of $Δ$E = 100 meV and $Δ\text {k} = 0.1\,\textÅ^{-1}$. We show that the observed dispersions are dominated by the bulk band structure. First-principles calculations and one-step photoemission calculations suggest that the effect is related to changes in the electronic ground state, rather than caused by the photoemission process itself. The symmetry of the effect indicates that the observed electronic bulk states are influenced by the presence of the surface, which might be understood as related to a Rashba-type effect. By pinpointing the regions in the electronic band structure where the switchable band gaps occur, we demonstrate the significance of spin-orbit interaction even for elements as light as 3d ferromagnets.

cond-mat.mes-hall↗

arXiv2015

Scattering properties of the three-dimensional topological insulator Sb2Te3: Coexistence of topologically trivial and non-trivial surface states with opposite spin-momentum helicity

The binary chalcogenides Bi2Te3 and Bi2Se3 are the most widely studied topological insulators. Although the quantum anomalous Hall effect has recently been observed in magnetically doped Sb2Te3 this compound has been studied to a much lesser extend. Here, by using energy resolved quasiparticle interference mapping, we investigate the scattering events of pristine Sb2Te3 surfaces. We find that, in addition to the Dirac fermions, another strongly spin polarized surface resonance emerges at higher energies in the unoccupied electronic states. Although the two surface states are of different origin, i.e. topologically protected and trivial, respectively, both show strongly directional scattering properties and absence of backscattering. Comparison with ab-initio calculations demonstrates that this is a direct consequence of their spin momentum locked spin texture which is found to exhibit an opposite rotational sense for the trivial state and the Dirac state.

cond-mat.mes-hall↗

arXiv2015

Engineering skyrmions in transition-metal multilayers for spintronics

Magnetic skyrmions are localized, topologically protected spin-structures that have been proposed for storing or processing information due to their intriguing dynamical and transport properties. Important in terms of applications is the recent discovery of interface stabilized skyrmions as evidenced in ultra-thin transition-metal films. However, so far only skyrmions at interfaces with a single atomic layer of a magnetic material were reported, which greatly limits their potential for application in devices. Here, we predict the emergence of skyrmions in [4d/Fe_2/5d]_n multilayers, i.e. structures composed of Fe biatomic layers sandwiched between 4d- and 5d-transition-metal layers. In these composite structures, the exchange and the Dzyaloshinskii-Moriya interactions which control skyrmion formation can be tuned separately by the two interfaces. This allows engineering skyrmions as shown based on density functional theory and spin dynamics simulations.

cond-mat.mtrl-sci↗

arXiv2015

Topological Crystalline Insulator and Quantum Anomalous Hall States in IV-VI based Monolayers and their Quantum Wells

Different from the two-dimensional (2D) topological insulator, the 2D topological crystalline insulator (TCI) phase disappears when the mirror symmetry is broken, e.g., upon placing on a substrate. Here, based on a new family of 2D TCIs - SnTe and PbTe monolayers - we theoretically predict the realization of the quantum anomalous Hall effect with Chern number C = 2 even when the mirror symmetry is broken. Remarkably, we also demonstrate that the considered materials retain their large-gap topological properties in quantum well structures obtained by sandwiching the monolayers between NaCl layers. Our results demonstrate that the TCIs can serve as a seed for observing robust topologically non-trivial phases.

cond-mat.mes-hall↗