Related papers: A Physics-Informed Chemical Rule for Topological M…

A new graph-based order parameter is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system, and is transferable to all structural geometries. Three sets of data are…

Electron correlations amplify quantum fluctuations and, as such, they have been recognized as the origin of a rich landscape of quantum phases. Whether and how they lead to gapless topological states is an outstanding question, and a…

Over the last few years, crystalline topology has been used in photonic crystals to realize edge- and corner-localized states that enhance light-matter interactions for potential device applications. However, the band-theoretic approaches…

The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…

We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

Topology and interactions are foundational concepts in the modern understanding of quantum matter. Their nexus yields three significant research directions: competition between distinct interactions, as in the multiple intertwined phases,…

Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…

Order parameters based on spherical harmonics and Fourier coefficients already play a significant role in condensed matter research in the context of systems of spherical or point particles. Here, we extend these types of order parameter to…

We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…

The existence of topological order is frequently associated with strongly coupled quantum matter. Here, we demonstrate the existence of topological phases in classical systems of densely packed, hard, anisotropic polyhedrally shaped…

Topological phases usually are unreachable in molecular solids, which are characteristic of weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, we propose that nontrivial electronic…

Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A…

Topological materials (TMs) showcase intriguing physical properties defying expectations based on conventional materials, and hold promise for the development of devices with new functionalities. While several theoretically proposed TMs…

Topological insulators are a new class of materials that have engendered considerable research interest among the condensed matter community owing primarily to their application prospects in quantum computations and spintronics. Many of the…

Topological materials have potential applications for quantum technologies. Non-interacting topological materials, such as e.g., topological insulators and superconductors, are classified by means of fundamental symmetry classes. It is…

We present a novel approach to generate a fingerprint for crystalline materials that balances efficiency for machine processing and human interpretability, allowing its application in both machine learning inference and understanding of…

Topological phases have attracted much interest in recent years. While there are a number of three-dimensional materials exhibiting topological properties, there are relatively few two-dimensional examples aside from the well-known quantum…

Thermoelectric materials can be used to construct devices which recycle waste heat into electricity. However, the best known thermoelectrics are based on rare, expensive or even toxic elements, which limits their widespread adoption. To…

While topological materials are not restricted to crystals, there is no efficient method to diagnose topology in non-crystalline solids such as amorphous materials. Here we introduce the structural spillage, a new indicator that predicts…