相关论文: Data-Mining Element Charges in Inorganic Materials
Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…
Crystals are a state of matter characterised by periodic order. Yet crystalline materials can harbour disorder in many guises, such as non-repeating variations in composition, atom displacements, bonding arrangements, molecular…
The oxidation state of titanium in titanium dioxide is commonly assumed to be +4. This assumption is used ubiquitously to rationalize phenomena observed with TiO2. We present a comprehensive electronic structure investigation of Ti ions,…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
Chemical tagging is a central pursuit of galactic archaeology, but requires sufficiently discriminative abundances to uniquely identify sites of star formation. This task is complicated by intrinsic scatter among conatal stars,…
As the most abundant element in the universe after hydrogen and helium, oxygen plays a key role in planetary, stellar, and galactic astrophysics. Its abundance is especially influential on stellar structure and evolution, and as the…
We present the advantages of a multiscale modelling strategy for the understanding of systems with charged interfaces. On the one hand, one can simulate a complex system at different levels, depending on the relevant length and time scales…
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
In Part one of this Paper a hypothesis is forwarded of the electron charge in an atom existing in a distributed form. To check it by methods of electrodynamics and mechanics (without invoking the formalism of quantum mechanics and the…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
When searching for novel inorganic materials, limiting the combination of constituent elements can greatly improve the search efficiency. In this study, we used machine learning to predict elemental combinations with high reactivity for…
Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…
Key technologies in energy conversion and storage, sensing and chemical synthesis rely on a detailed knowledge about charge transfer processes at electrified solid-liquid interfaces. However, these interfaces continuously evolve as a…
We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios--excitation, confinement, and ensemblization. Comparisons across densities obtained from…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
High entropy oxides are emerging as an exciting new avenue to design highly tailored functional behaviors that have no traditional counterparts. Study and application of these materials are bringing together scientists and engineers from…
High charge mobility in active layers of organic electronic devices is often necessary for their efficient operation. As a result, search for high-mobility materials among the plethora of synthesizable organic semiconductors is of paramount…
An operator formalism is developed for a description of charged electron-hole complexes in magnetic fields. A novel unitary transformation of the Hamiltonian that allows one to partially separate the center-of-mass and internal motions is…
The development of machine learning models for electrocatalysts requires a broad set of training data to enable their use across a wide variety of materials. One class of materials that currently lacks sufficient training data is oxides,…
X-ray techniques have been used for more than a century to study the atomic and electronic structure in virtually any type of material. The advent of correlated electron systems, in particular complex oxides, brought about new scientific…