相关论文: First-Principles Design of Halide-Reduced Electrid…

Electrides are a unique class of electron-rich materials where excess electrons are localized in interstitial lattice sites as anions, leading to a range of unique properties and applications. While hundreds of electrides have been…

Electrides are exotic compounds in which excess electrons occupy interstitial regions of the crystal lattice and serve as anions, exhibiting exceptional properties such as low work function, high electron mobility, and strong catalytic…

Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be…

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…

Electrides are ionic solids that consist of cationic frameworks and anionic electrons trapped in the voids of lattices. Organic electrides exist in a large abundance, but the thermal instability at room temperature and sensitivity to…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…

Recently, the electride materials, with excess anionic electrons confined in their empty space, have received a growing attention due to their promising applications in catalysis, nonlinear optics and spin-electronics. However, the…

Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…

Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable…

Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for many applications in catalysis, nonlinear optics and…

Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis, electron emission, and superconductivity.…

Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with…

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…

In this paper, we present the results of a large-scale, high-throughput computational search for electrides among all known inorganic materials. Analyzing a database of density functional theory results on more than 60,000 compounds, we…

In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…

Nodal line semimetals (NLSs) have attracted broad interest in current research. In most of existing NLSs, the intrinsic properties of nodal lines are greatly destroyed because nodal lines usually suffer sizable gaps induced by…

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…

Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial…

As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…

Electrides are ionic crystals with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable…