相关论文: High-Throughput Identification of Electrides from …
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…
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…
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 are ionic crystals in which the electrons prefer to occupy free space, serving as anions. Because the electrons prefer to be in the pockets, channels, or layers to the atomic orbitals around the nuclei, it has been challenging to…
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 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…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
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…
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.…
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…
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…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
The electride Sr$_3$CrN$_3$ has a one-dimensional channel of electron density, which is a rare feature that offers great potential for fast ion conduction. Using density functional theory, we find that Sr$_3$CrN$_3$ is an excellent hydride…
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…
Electrides have valence electrons that occupy free space in the crystal structure, making them easier to extract. This feature can be used in catalysis for important reactions that usually requires a high-temperature and high-pressure…
The discovery of high-dielectric materials is crucial to increasing the efficiency of electronic devices and batteries. Here, we report three previously unexplored materials with very high dielectric constants (69 $<$ $\epsilon$ $<$ 101)…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…