# Max Planck Institute of Microstructure Physics

• Halle (Saale), Sachsen Anhalt, Germany
Recent publications
In spin-orbit coupled crystals, symmetries can protect multifold degeneracies with large Chern numbers and Brillouin zone spanning topological surface states. In this work, we explore the extent to which the nontrivial topology of chiral multifold fermions impacts the spin texture of bulk states. To do so, we formulate a definition of spin-momentum locking in terms of reduced density matrices. Using tools from the theory of topological quantum chemistry, we show how the reduced density matrix can be determined from the knowledge of the basis orbitals and band representation forming the multifold fermion. We show how onsite spin-orbit coupling, crystal-field splitting, and Wyckoff position multiplicity compete to determine the spin texture of states near chiral fermions. We compute the spin texture of multifold fermions in several representative examples from space groups P432 (207) and P213 (198). We show that the winding number of the spin around the Fermi surface can take many different integer values, from zero all the way to ±7. Finally, we conclude by showing how to apply our theory to real materials using the example of PtGa in space group P213.
We present a scanning tunneling microscopy (STM) and ab-initio study of the anisotropic superconductivity of 2H-NbSe 2 in the charge-density-wave (CDW) phase. Differential-conductance spectra show a clear double-peak structure, which is well reproduced by density functional theory simulations enabling full k - and real-space resolution of the superconducting gap. The hollow-centered (HC) and chalcogen-centered (CC) CDW patterns observed in the experiment are mapped onto separate van der Waals layers with different electronic properties. We identify the CC layer as the high-gap region responsible for the main STM peak. Remarkably, this region belongs to the same Fermi surface sheet that is broken by the CDW gap opening. Simulations reveal a highly anisotropic distribution of the superconducting gap within single Fermi sheets, setting aside the proposed scenario of a two-gap superconductivity. Our results point to a spatially localized competition between superconductivity and CDW involving the HC regions of the crystal.
The spin–orbit coupling (SOC) lifts the band degeneracy that plays a vital role in the search for different topological states, such as topological insulators (TIs) and topological semimetals (TSMs). In TSMs, the SOC can partially gap a degenerate nodal line, leading to the formation of Dirac/Weyl semimetals (DSMs/WSMs). However, such SOC-induced gap structure along the nodal line in TSMs has not yet been systematically investigated experimentally. Here, we report a direct observation of such gap structure in a magnetic WSM Co 3 Sn 2 S 2 using high-resolution angle-resolved photoemission spectroscopy. Our results not only reveal the existence and importance of the strong SOC effect in the formation of the WSM phase in Co 3 Sn 2 S 2 , but also provide insights for the understanding of its exotic physical properties.
Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) have attracted increasing interests for (opto)-electronics and spintronics. They generally consist of van der Waals stacked layers and exhibit layer-depended electronic properties. While considerable efforts have been made to regulate the charge transport within a layer, precise control of electronic coupling between layers has not yet been achieved. Herein, we report a strategy to precisely tune interlayer charge transport in 2D c-MOFs via side-chain induced control of the layer spacing. We design hexaiminotriindole ligands allowing programmed functionalization with tailored alkyl chains (HATI_CX, X = 1,3,4; X refers to the carbon numbers of the alkyl chains) for the synthesis of semiconducting Ni3(HATI_CX)2. The layer spacing of these MOFs can be precisely varied from 3.40 to 3.70 Å, leading to widened band gap, suppressed carrier mobilities, and significant improvement of the Seebeck coefficient. With this demonstration, we further achieve a record-high thermoelectric power factor of 68 ± 3 nW m−1 K−2 in Ni3(HATI_C3)2, superior to the reported holes-dominated MOFs. Layered metal-organic frameworks attract interests for optoelectronics and spintronics. Here, the authors report a strategy to tune interlayer charge transport and thermoelectric properties via side-chain induced control of the layer spacing.
We compare the calculation of time-dependent quantum expectation values performed in different ways. In one case, they are obtained from an integral over a function of the probability density, and in the other case, the integral is over a function of the probability flux density. The two kinds of coordinate-dependent integrands are very different in their appearance, but integration yields identical results, if the exact wave function enters into the computation. This can be different, if one applies approximations to the wave function. For illustration, we treat one- and two-dimensional dynamics in coupled electron-nuclear systems. Using the adiabatic expansion of the total wave function, the expectation values are decomposed into different contributions. This allows us to discuss the validity of the Born-Oppenheimer (BO) approximation applied to the calculation of the expectation values from probability density- and flux density- integrals. Choosing force- and torque operators as examples, we illustrate the different spatiotemporal characteristics of the various integrands.
The perovskite SrRuO3 (SRO) is a strongly correlated oxide whose physical and structural properties are strongly intertwined. Of particular interest SRO is an itinerant ferromagnet that exhibits a large anomalous Hall effect (AHE) whose sign can be readily modified. Here, we use a hydrogen spillover method to tailor the properties of SRO thin films via hydrogen incorporation. We find that the magnetization and Curie temperature of the films are strongly reduced and, at the same time, the structure evolves from an orthorhombic to a tetragonal phase as the hydrogen content is increased up to ∼0.9 H per SRO formula unit. The structural phase transition is shown, via in situ crystal truncation rod measurements, to be related to tilting of the RuO6 octahedral units. The significant changes observed in magnetization are shown, via density functional theory (DFT), to be a consequence of shifts in the Fermi level. Our findings provide new insights into the physical properties of SRO via tailoring its lattice symmetry and emergent physical phenomena via the hydrogen spillover technique. This article is protected by copyright. All rights reserved.
ConspectusGraphene nanoribbons (GNRs)─quasi-one-dimensional graphene cutouts─have drawn growing attention as promising candidates for next-generation electronic and spintronic materials. Theoretical and experimental studies have demonstrated that the electronic and magnetic properties of GNRs critically depend on their widths and edge topologies. Thus, the preparation of structurally defined GNRs is highly desirable not only for their fundamental physicochemical studies but also for their future technological development in carbon-based nanoelectronics. In the past decade, significant efforts have been made to construct a wide variety of GNRs with well-defined widths and edge structures via bottom-up synthesis. In addition to extensively studied planar GNRs consisting of armchair, zigzag, or gulf edges, curved GNRs (cGNRs) bearing cove ([4]helicene unit) or fjord ([5]helicene unit) regions along the ribbon edges have received increasing interest after we presented the first attempt to synthesize the fully cove-edged GNRs in 2015. Profiting from their novel edge topologies, cGNRs usually exhibit an unprecedented narrow band gap and high carrier transport mobility in comparison to the planar GNRs with similar widths. Moreover, cGNRs with particular out-of-plane-distorted structures are expected to provide further opportunities in nonlinear optics and asymmetric catalysis. However, the synthesis of cGNRs bearing cove or fjord edges remains underdeveloped due to the absence of efficient synthetic strategies/methods and suitable molecular precursor design.In this Account, we present the recent advances in the bottom-up synthesis and characterization of structurally defined cGNRs containing cove or fjord edges, mainly from our research group. First, the synthetic strategies toward cGNRs bearing cove edges are described, including the design of molecular monomers and polymer precursors as well as the corresponding polymerization methods, such as Ullmann coupling, Yamamoto coupling, A2B2-type Diels-Alder polymerization, followed by Scholl-type cyclodehydrogenation. The synthesis of typical model compounds is also described to support the understanding of the related cGNRs. In addition, the synthesis of cGNRs containing fjord edges from other research groups via the regioselective Scholl reaction, Hopf cyclization or regioselective photochemical cyclodehydrochlorination approach is presented. Second, we discuss the optoelectronic properties of the as-synthesized cGNRs and reveal the design principle to obtain cGNRs with high charge carrier mobilities. Finally, the challenges and prospects in the design and synthesis of cGNRs are offered. We anticipate that this Account will further stimulate the development of cGNRs through a collaborative effort between different disciplines.
Materials for extreme environments can help to protect people, structures and the planet. Extreme temperatures in aeroplane engines, hypervelocity micrometeoroid impacts on satellites, high-speed machining of ceramics and strong radiation doses in nuclear reactors are just some examples of extreme conditions that materials need to withstand. In this Viewpoint, experts working on materials for different types of extreme environments discuss the most exciting advances, opportunities and bottlenecks in their fields.
I report the formation of a triple-layer metal film by deposition of magnesium onto the double-layer indium film on Si(111). The deposited magnesium atoms are intercalated between the indium layer and silicon substrate. The film is composed of three metal layers with nearly hexagonal close-packed arrangement stacked in an ABC sequence. The (In, Mg) triple-layer phase shows free-electron-like electronic structure. The Fermi surface is composed of two concentric circles with different radii. The larger and smaller Fermi circles are found to come from bonding and antibonding states between the top and middle layers of the three metal layers. The bottom layer mainly composed of magnesium acts as a buffer layer to saturate the silicon dangling bonds and realize a nearly freestanding double-layer metal.
Theoretical backgrounds and apparatuses of the experimental techniques performed in this thesis are described; low-energy electron diffraction (LEED), scanning-tunneling microscopy (STM), angle-resolved photoelectron spectroscopy (ARPES), and four-point-probe (4PP) conductivity measurements.
I report the atomic structure and electronic properties of the In/Si(111) $$\left( \sqrt{7} \times \sqrt{3} \right)$$-hex and $$\left( \sqrt{7} \times \sqrt{3} \right)$$-striped phases. The different names have been conventionally used because the two phases are formed by different processes. Detailed analyses of LEED patterns and STM images of the phases found that they have an identical single-layer structure $$\left( \sqrt{7} \times \sqrt{3} \right)$$ identical single-layer structure. ARPES experiments revealed that the indium single-layer film has metallic band structure. The Fermi surface shows anisotropic character in contrast to isotropic 2D free-electron-like band structure of the indium double-layer film. ARPES and four-point-probe conductivity measurements demonstrated the disappearance of the metallic surface states and a sharp drop in conductivity with a phase transition to a $$\left( \sqrt{7} \times \sqrt{7} \right)$$ structure at 250–210 K. These results indicate an electronic metal–insulator transition of the indium single-layer film.
Exsolution of excess transition metal cations from a non-stoichiometric perovskite oxide has sparked interest as a facile route for the formation of stable nanoparticles on the oxide surface. However, the atomic-scale mechanism of this nanoparticle formation remains largely unknown. The present in situ scanning transmission electron microscopy combined with density functional theory calculation revealed that the anti-phase boundaries (APBs) characterized by the a/2 < 011> type lattice displacement accommodate the excess B-site cation (Ni) through the edge-sharing of BO6 octahedra in a non-stoichiometric ABO3 perovskite oxide (La0.2Sr0.7Ni0.1Ti0.9O3-δ) and provide the fast diffusion pathways for nanoparticle formation by exsolution. Moreover, the APBs further promote the outward diffusion of the excess Ni toward the surface as the segregation energy of Ni is lower at the APB/surface intersection. The formation of nanoparticles occurs through the two-step crystallization mechanism, i.e., the nucleation of an amorphous phase followed by crystallization, and via reactive wetting on the oxide support, which facilitates the formation of a stable triple junction and coherent interface, leading to the distinct socketing of nanoparticles to the oxide support. The atomic-scale mechanism unveiled in this study can provide insights into the design of highly stable nanostructures.
Despite being the oldest known superconductor, solid mercury is mysteriously absent from all current computational databases of superconductors. In this Research Letter, we present a critical study of its superconducting properties based on state-of-the-art superconducting density functional theory. Our calculations reveal numerous anomalies in electronic and lattice properties, which can mostly be handled, with due care, by modern ab initio techniques. In particular, we highlight an anomalous role of spin-orbit coupling in the dynamical stability and of semicore d levels in the effective Coulomb interaction and, ultimately, the critical temperature.
The linear positive magnetoresistance (LPMR) is a widely observed phenomenon in topological materials, which is promising for potential applications on topological spintronics. However, its mechanism remains ambiguous yet, and the effect is thus uncontrollable. Here, we report a quantitative scaling model that correlates the LPMR with the Berry curvature, based on a ferromagnetic Weyl semimetal CoS 2 that bears the largest LPMR of over 500% at 2 K and 9 T, among known magnetic topological semimetals. In this system, masses of Weyl nodes existing near the Fermi level, revealed by theoretical calculations, serve as Berry-curvature monopoles and low-effective-mass carriers. Based on the Weyl picture, we propose a relation MR = e ℏ B Ω F , with B being the applied magnetic field and Ω F the average Berry curvature near the Fermi surface, and further introduce temperature factor to both MR/ B slope (MR per unit field) and anomalous Hall conductivity, which establishes the connection between the model and experimental measurements. A clear picture of the linearly slowing down of carriers, i.e., the LPMR effect, is demonstrated under the cooperation of the k -space Berry curvature and real-space magnetic field. Our study not only provides experimental evidence of Berry curvature–induced LPMR but also promotes the common understanding and functional designing of the large Berry-curvature MR in topological Dirac/Weyl systems for magnetic sensing or information storage.
Engineered neural tissues serve as models for studying neurological conditions and drug screening. Besides observing the cellular physiological properties, in situ monitoring of neurochemical concentrations with cellular spatial resolution in such neural tissues can provide additional valuable insights in models of disease and drug efficacy. In this work, we demonstrate the first three-dimensional (3D) tissue cultures with embedded optical dopamine (DA) sensors. We developed an alginate/Pluronic F127 based bio-ink for human dopaminergic brain tissue printing with tetrapodal-shaped-ZnO microparticles (t-ZnO) additive as the DA sensor. DA quenches the autofluorescence of t-ZnO in physiological environments, and the reduction of the fluorescence intensity serves as an indicator of the DA concentration. The neurons that were 3D printed with the t-ZnO showed good viability, and extensive 3D neural networks were formed within one week after printing. The t-ZnO can sense DA in the 3D printed neural network with a detection limit of 0.137 μM. The results are a first step toward integrating tissue engineering with intensiometric biosensing for advanced artificial tissue/organ monitoring.
Recently, three-dimensional (3D) magnetic textures have moved into the focus of spintronics as both technologically relevant and physically intriguing on a fundamental level. A rich variety of 3D textures is currently being investigated; however, their unambiguous experimental detection and detailed study remains challenging. In this work, a new type of chiral 3D spin-texture, consisting of two antiferromagnetically coupled Néel bobbers, is explored. The static properties of this structure depend on the chirality of the individual bobbers. Different chirality combinations are studied with regard to their phase stability regions by micromagnetic simulations and compared to antiferromagnetically coupled skyrmion tubes. Furthermore, the coupled internal breathing modes are investigated by application of a periodically alternating external magnetic field. The breathing modes of each studied system possess a unique fingerprint, which might allow for the identification of the resonating spin textures via their dispersion curves.
Visible and near-infrared spectrum photonic integrated circuits are quickly becoming a key technology to address the scaling challenges in quantum information and biosensing. Thus far, integrated photonic platforms in this spectral range have lacked integrated photodetectors. Here, we report silicon nitride-on-silicon waveguide photodetectors that are monolithically integrated in a visible light photonic platform on silicon. Owing to a leaky-wave silicon nitride-on-silicon design, the devices achieved a high external quantum efficiency of >60% across a record wavelength span from λ ~ 400 nm to ~640 nm, an opto-electronic bandwidth up to 9 GHz, and an avalanche gain-bandwidth product up to 173 ± 30 GHz. As an example, a photodetector was integrated with a wavelength-tunable microring in a single chip for on-chip power monitoring.
The isolation of graphene from graphite triggered enormous interest in the study of 2D materials due to their remarkable physical properties. Those 2D materials are featured with many unique properties,...
Transition‐metal dichalcogenides (TMDCs) are an aspiring class of materials with unique electronic and optical properties and potential applications in spin‐based electronics. Here, terahertz emission spectroscopy is used to study spin‐to‐charge current conversion (S2C) in the TMDC NbSe2 in ultra‐high‐vacuum‐grown F|NbSe2 thin‐film stacks, where F is a layer of ferromagnetic Fe or Ni. Ultrafast laser excitation triggers an ultrafast spin current that is converted into an in‐plane charge current and, thus, a measurable THz electromagnetic pulse. The THz signal amplitude as a function of the NbSe2 thickness shows that the measured signals are fully consistent with an ultrafast optically driven injection of an in‐plane‐polarized spin current into NbSe2. Modeling of the spin‐current dynamics reveals that a sizable fraction of the total S2C originates from the bulk of NbSe2 with the opposite, negative sign of the spin Hall angle as compared to Pt. By a quantitative comparison of the emitted THz radiation from F|NbSe2 to F|Pt reference samples and the results of ab initio calculations, it is estimated that the spin Hall angle of NbSe2 for an in‐plane polarized spin current lies between ‐0.2% and ‐1.1%, while the THz spin‐current relaxation length is of the order of a few nanometers. Transition‐metal dichalcogenides (TMDCs) are an aspiring class of materials with unique electronic and optical properties and potential applications in spintronics. By terahertz emission spectroscopy, it is found that photoexcitation induces significant ultrafast spin injection into and spin‐to‐charge current conversion in NbSe2. A spin‐current model allows us to quantitatively estimate the spin Hall angle and the terahertz spin‐current relaxation length of NbSe2.
Rashba interfaces have emerged as promising platforms for spin-charge interconversion through the direct and inverse Edelstein effects. Notably, oxide-based two-dimensional electron gases display a large and gate-tunable conversion efficiency, as determined by transport measurements. However, a direct visualization of the Rashba-split bands in oxide two-dimensional electron gases is lacking, which hampers an advanced understanding of their rich spin-orbit physics. Here, we investigate KTaO3 two-dimensional electron gases and evidence their Rashba-split bands using angle resolved photoemission spectroscopy. Fitting the bands with a tight-binding Hamiltonian, we extract the effective Rashba coefficient and bring insight into the complex multiorbital nature of the band structure. Our calculations reveal unconventional spin and orbital textures, showing compensation effects from quasi-degenerate band pairs which strongly depend on in-plane anisotropy. We compute the band-resolved spin and orbital Edelstein effects, and predict interconversion efficiencies exceeding those of other oxide two-dimensional electron gases. Finally, we suggest design rules for Rashba systems to optimize spin-charge interconversion performance.
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• NISE: nanosystems from Ions, Spins and Electrons
• Experimental Department 2
• Theory Department
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