相关论文: Data-Mining Element Charges in Inorganic Materials
Understanding and controlling the chemical states both in the bulk and at the interfaces of complex oxide thin films is essential for engineering a wide range of electronic, optical, and magnetic functionalities, which arise through…
Starting from the idea that the underlying mechanisms driving the observable processes in nature are algorithmic, we exemplify this in two ways: nature works as a computing machine and thus the processes running on it optimize themselves in…
Defect electrons (holes) play an important role in most technologically important complex oxides; many of which possess perovskite-related structures. In this contribution we present the first detailed characterization of localized hole…
The design of functional materials with desired properties is essential in driving technological advances in areas like energy storage, catalysis, and carbon capture. Generative models provide a new paradigm for materials design by directly…
Determining the oxidation states of metals assumes great importance in various applications because a variation in the oxidation number can drastically influence the material properties. As an example, this becomes evident in edible liquids…
Metals are found in all baryonic phases and environments, and our knowledge of their distribution `in and around galaxies' has significantly improved over the past few years. Theoretical work has shown that the fraction of metals in…
This paper presents the current state of mathematical modelling of the electrochemical behaviour of lithium-ion batteries as they are charged and discharged. It reviews the models developed by Newman and co-workers, both in the cases of…
The binding energy of an electron in a material is a fundamental characteristic, which determines a wealth of important chemical and physical properties. For metal-organic frameworks this quantity is hitherto unknown. We present a general…
The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…
Dynamic Hubbard models are extensions of the conventional Hubbard model that take into account the fact that atomic orbitals expand upon double occupancy. It is shown here that systems described by dynamic Hubbard models have a tendency to…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
The development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of structures with property labels. To…
Mesoscopic irregularly ordered and even amorphous self-assembled electronic structures were recently reported in two-dimensional metallic dichalcogenides (TMDs), created and manipulated with short light pulses or by charge injection. Apart…
Materials characterization and property measurements are a cornerstone of material science, providing feedback from synthesis to applications. Traditionally, a single sample is used to derive information on a single point in composition…
The development of intense high-energy radiation sources and the improvement of techniques for detecting charged fragments have made possible experiments on multiple ionization of a molecule with registration of the momentum and charge of…
General properties of the hopping transport of charge carriers in amorphous organic and inorganic materials are discussed. We consider the case where the random energy landscape in the materials is strongly spatially correlated. This is a…
Helices of increased electron density can spontaneously form in materials containing multiple, interacting density waves. Although a macroscopic order parameter theory describing this behaviour has been proposed and experimentally tested, a…
Topological phases of matter$\unicode{x2013}$comprising both insulators and semimetals$\unicode{x2013}$offer great potential for quantum applications, but identifying new candidates remains challenging due to expensive first-principles…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
Topological electronic materials are new quantum states of matter hosting novel linear responses in the bulk and anomalous gapless states at the boundary, and are for scientific and applied reasons under intensive research in physics and in…