相关论文: First-principles Investigation of Electrides Deriv…

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…

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, 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…

We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or…

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 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 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 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…

In this work, we investigate intrinsic magnetic properties of monolayer electrides LaBr$_{2}$ and La$_{2}$Br$_{5}$, where excess electrons do not reside at any atomic orbital and act as anions located at interstitial regions. Having…

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 are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their…

We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…

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…

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…

Despite their extraordinary properties, electrides are still a relatively unexplored class of materials with only a few compounds grown experimentally. Especially for layered electrides, the current researches mainly focus on several…

Intermetallic silicide compounds, LaScSi and Y$_5$Si$_3$, known for being hydrogen (H) storage materials, are drawing attention as candidates for electrides in which anions are substituted by unbound electrons. It is inferred from a muon…

Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…

Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…

The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…

We demonstrate in this paper that the recently discovered infinite-layer (IL) nickelates have much in common with a class of materials known as electrides. Oxide based electrides are compounds in which topotactic removal of loosely bound…