相关论文: Discovering Inorganic Electrides from an Automated…

Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to…

Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…

As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…

Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…

In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…

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…

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…

The unconventional technologies, currently applied at a certain category of materials, difficult to be processed through usual techniques, have undergone during the last 60 years all the stages, since their discovery to their use on a large…

The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…

Lithium (Li) is a prototypical simple metal at ambient conditions, but exhibits remarkable changes in structural and electronic properties under compression. There has been intense debate about the structure of dense Li, and recent…

Topological materials discovery has evolved at a rapid pace over the past 15 years following the identification of the first nonmagnetic topological insulators (TIs), topological crystalline insulators (TCIs), and 3D topological semimetals…

Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…

Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…

Porous flow-through electrodes are used as the core reactive component across electrochemical technologies. Controlling the fluid flow, species transport, and reactive environment is critical to attaining high performance. However,…

The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…

Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…

The real-world implementation of materials prediction algorithms remains limited by persistent characterization bottlenecks in materials discovery, where photon-based probe techniques (e.g., XRD or Raman) impose long acquisition times and…

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)…

Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…