Molecular Order Induced Charge Transfer in a C-Topological Insulator Moiré Heterostructure.

We synthesized and spectroscopically investigated monolayer (ML) C on the topological insulator (TI) BiTe. This C/BiTe heterostructure is characterized by an excellent translational order in a novel (4 × 4) C superstructure on a (9 × 9) cell of BiTe. Angle-resolved photoemission spectroscopy (ARPES) of C/BiTe reveals that ML C accepts electrons from the TI at room temperature, but no charge transfer occurs at low temperatures.

The properties of solids: 'If you want to understand function, study structure'.

The importance of the structure-function relationship in molecular biology was confirmed dramatically by the recent award of the 2024 Nobel Prize in Chemistry 'for computational protein design' and 'for protein structure prediction'. The relationship is also important in chemistry and condensed matter physics, and we survey here structural concepts that have been developed over the past century, particularly in chemistry. As an example we take structural phase transitions in phase-change materials (PCM), which can be switched rapidly and reversibly between amorphous and crystalline states.

Identifying Band Structure Changes of FePS across the Antiferromagnetic Phase Transition.

Magnetic 2D materials enable interesting tuning options of magnetism. As an example, the van der Waals material FePS, a zig-zag-type intralayer antiferromagnet, exhibits very strong magnetoelastic coupling due to the different bond lengths along different ferromagnetic and antiferromagnetic coupling directions enabling elastic tuning of magnetic properties. The likely cause of the length change is the intricate competition between direct exchange of the Fe atoms and superexchange via the S and P atoms.

Engineering 2D Materials from Single-Layer NbS.

Starting from a single layer of NbS grown on graphene by molecular beam epitaxy, the single unit cell thick 2D materials NbS-2D and NbS-2D are created using two different pathways. Either annealing under sulfur-deficient conditions at progressively higher temperatures or deposition of increasing amounts of Nb at elevated temperature result in phase-pure NbS-2D followed by NbS-2D. The materials are characterized by scanning tunneling microscopy, scanning tunneling spectroscopy, and X-ray photoemission spectroscopy.

Influence of temperature and crack-tip speed on crack propagation in elastic solids.

I study the influence of temperature and the crack-tip velocity of bond breaking at the crack tip in rubber-like materials. Bond breaking is considered as a stress-aided thermally activated process and results in an effective crack propagation energy, which increases strongly with decreasing temperature or increasing crack-tip speed. This effect is particularly important for adhesive (interfacial) crack propagation but less important for cohesive (bulk) crack propagation owing to the much larger bond-breaking energies in the latter case.

Dry and lubricated sliding friction for rubber on concrete: the role of surface energies.

We study the influence of lubricant fluids (water-glycerol mixtures) on rubber sliding friction for two different rubber tread compounds on a concrete surface. We find that for the lubricated contacts the sliding friction below a critical velocity is similar to that of the dry contact, but for > the friction drops fast with increasing sliding speed. We discuss the origin of this effect and show that it is not a "normal" mixed lubrication effect but depends on surface (or interfacial) energies.

Role of strain softening and viscoelastic memory for the rolling friction of two tire tread compounds.

Rolling friction is of great importance for many applications, such as tires and conveyor belts. We study the rolling friction for hard cylinders rolling on flat rubber sheets. The rolling friction depends on the number of rolling cycles, the rolling speed, and the temperature.

Giant Rashba-splitting of one-dimensional metallic states in Bi dimer lines on InAs(100).

Bismuth produces different types of ordered superstructures on the InAs(100) surface, depending on the growth procedure and coverage. The (2 × 1) phase forms at completion of one Bi monolayer and consists of a uniformly oriented array of parallel lines of Bi dimers. Scanning tunneling and core level spectroscopies demonstrate its metallic character, in contrast with the semiconducting properties expected on the basis of the electron counting principle.

Chemical bonding in phase-change chalcogenides.

Almost all phase-change memory materials (PCM) contain chalcogen atoms, and their chemical bonds have been denoted both as 'electron-deficient' [sometimes referred to as 'metavalent'] and 'electron-rich' ['hypervalent', multicentre]. The latter involve lone-pair electrons. We have performed calculations that can discriminate unambiguously between these two classes of bond and have shown that PCM have electron-rich, 3c-4e ('hypervalent') bonds.

Enantioselective Adsorption on Magnetic Surfaces.

From the beginning of molecular theory, the interplay of chirality and magnetism has intrigued scientists. There is still the question if enantiospecific adsorption of chiral molecules occurs on magnetic surfaces. Enantiomer discrimination was conjectured to arise from chirality-induced spin separation within the molecules and exchange interaction with the substrate's magnetization.

Electron Transport Properties of Graphene/WS Van Der Waals Heterojunctions.

Van der Waals heterojunctions of two-dimensional atomic crystals are widely used to build functional devices due to their excellent optoelectronic properties, which are attracting more and more attention, and various methods have been developed to study their structure and properties. Here, density functional theory combined with the nonequilibrium Green's function technique has been used to calculate the transport properties of graphene/WS heterojunctions. It is observed that the formation of heterojunctions does not lead to the opening of the Dirac point of graphene.

Optical Properties of MoSe Monolayer Implanted with Ultra-Low-Energy Cr Ions.

This paper explores the optical properties of an exfoliated MoSe monolayer implanted with Cr ions, accelerated to 25 eV. Photoluminescence of the implanted MoSe reveals an emission line from Cr-related defects that is present only under weak electron doping. Unlike band-to-band transition, the Cr-introduced emission is characterized by nonzero activation energy, long lifetimes, and weak response to the magnetic field.

A refined information processing capacity metric allows an in-depth analysis of memory and nonlinearity trade-offs in neurocomputational systems.

Since dynamical systems are an integral part of many scientific domains and can be inherently computational, analyses that reveal in detail the functions they compute can provide the basis for far-reaching advances in various disciplines. One metric that enables such analysis is the information processing capacity. This method not only provides us with information about the complexity of a system's computations in an interpretable form, but also indicates its different processing modes with different requirements on memory and nonlinearity.

Ice breakloose friction.

We discuss the origin of the breakloose (or static) friction force when an ice block is slid on a hard randomly rough substrate surface. If the substrate has roughness with small enough amplitude (of order a 1 nm or less), the breakloose force may be due to interfacial slip and is determined by the elastic energy per unit area, Uel/A0, stored at the interface after the block has been displaced a short distance from its original position. The theory assumes complete contact between the solids at the interface and that there is no elastic deformation energy at the interface in the original state before the application of the tangential force.

The Myth of "Metavalency" in Phase-Change Materials.

Phase-change memory materials (PCMs) have unusual properties and important applications, and recent efforts to find improved materials have focused on their bonding mechanisms. "Metavalent bonding" or "metavalency," intermediate between "metallic" and "covalent" bonding and comprising single-electron bonds, has been proposed as a fundamentally new mechanism that is relevant both here and for halide perovskite materials. However, it is shown that PCMs, which violate the octet rule, have two types of covalent bond: two-center, two-electron (2c-2e) bonds, and electron-rich, multicenter bonds (3c-4e bonds, hyperbonds) involving lone-pair electrons.

Sliding friction on ice.

We study the friction when rectangular blocks made from rubber, polyethylene, and silica glass are sliding on ice surfaces at different temperatures ranging from -40 to 0 °C, and sliding speeds ranging from 3 μm/s to 1 cm s-1. We consider a winter tire rubber compound both in the form of a compact block and as a foam with ∼10% void volume. We find that both rubber compounds exhibit a similar friction on ice for all studied temperatures.

Geometry-Induced Spin Filtering in Photoemission Maps from WTe_{2} Surface States.

We demonstrate that an important quantum material WTe_{2} exhibits a new type of geometry-induced spin filtering effect in photoemission, stemming from low symmetry that is responsible for its exotic transport properties. Through the laser-driven spin-polarized angle-resolved photoemission Fermi surface mapping, we showcase highly asymmetric spin textures of electrons photoemitted from the surface states of WTe_{2}. Such asymmetries are not present in the initial state spin textures, which are bound by the time-reversal and crystal lattice mirror plane symmetries.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

In this paper, the history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners. The format of the paper is that of a roundtable discussion, in which the participants express and exchange views on DFT in the form of 302 individual contributions, formulated as responses to a preset list of 26 questions. Supported by a bibliography of 777 entries, the paper represents a broad snapshot of DFT, anno 2022.

The chemical bond in solids-revisited.

This article complements an earlier topical review of the chemical bond (Jones 2018153001), starting in the mid-19th century and seen from the perspective of a condensed matter physicist. The discussion of applications focused on the structure and properties of phase change materials. We review here additional aspects of chemistry, particularly some that have raised interest recently in this context.

Migration Kinetics of Surface Ions in Oxygen-Deficient Perovskite During Topotactic Transitions.

Oxygen diffusivity and surface exchange kinetics underpin the ionic, electronic, and catalytic functionalities of complex multivalent oxides. Towards understanding and controlling the kinetics of oxygen transport in emerging technologies, it is highly desirable to reveal the underlying lattice dynamics and ionic activities related to oxygen variation. In this study, the evolution of oxygen content is identified in real-time during the progress of a topotactic phase transition in La Sr MnO epitaxial thin films, both at the surface and throughout the bulk.

Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison.

Molecular dynamics simulations using a density functional description of energies and forces have been carried out for a model of an as-deposited (AD) surface of amorphous selenium. The deposition model assumed the annealing (at 400 K) of layers of randomly located single atoms, followed by compression to the density used in earlier melt-quenched (MQ) simulations of amorphous Se, and by further annealing. The AD and MQ structures are predominantly twofold coordinated and similar, for example in the pair distribution functions, with notable differences: the AD structures have more defects (atoms with one and three neighbours), and the ring distributions differ.

Mapping the conducting channels formed along extended defects in SrTiO by means of scanning near-field optical microscopy.

Mixed ionic-electronic-conducting perovskites such as SrTiO are promising materials to be employed in efficient energy conversion or information processing. These materials exhibit a self-doping effect related to the formation of oxygen vacancies and electronic charge carriers upon reduction. It has been found that dislocations play a prominent role in this self-doping process, serving as easy reduction sites, which result in the formation of conducting filaments along the dislocations.

Self-reduction of the native TiO (110) surface during cooling after thermal annealing - in-operando investigations.

We investigate the thermal reduction of TiO in ultra-high vacuum. Contrary to what is usually assumed, we observe that the maximal surface reduction occurs not during the heating, but during the cooling of the sample back to room temperature. We describe the self-reduction, which occurs as a result of differences in the energies of defect formation in the bulk and surface regions.