Related papers: Novel fast Li-ion conductors for solid-state elect…
The solid-state electrolyte is critical for achieving next-generation high energy density and high-safety batteries. Solid polymer electrolytes (SPEs) possess great potential for commercial application owing to their compatibility with the…
Oxygen ion conductors are indispensable materials for such as solid oxide fuel cells, sensors, and membranes. Despite extensive research across diverse structural families, systematic data enabling comparative analysis remain scarce. Here,…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
Discovering nonlinear optical (NLO) materials with strong shift current response, particularly in the infrared (IR) regime, is essential for next-generation optoelectronics yet remains highly challenging in both experiments and theory,…
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
Despite governing heat management in any realistic device, the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based on simplistic semi-empirical models, are unreliable…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
We present first-principles calculations of the rate of energy exchanges between electrons and ions in nonequilibrium warm dense plasmas, liquid metals and hot solids, a fundamental property for which various models offer diverging…
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.…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
Unlike Li-ion transport in the bulk of carbonaceous materials, little is known about Li-ion diffusion on their surface. In this study, we have discovered an ultra-fast Li-ion transport phenomenon on the surface of carbonaceous materials,…
Understanding the atomistic mechanism of ion conduction in solid electrolytes is critical for the advancement of all-solid-state batteries. Glass-ceramics, which undergo crystallization from a glass state, frequently exhibit unique…
The niobium oxide polymorph T-Nb2O5 has been extensively investigated in its bulk form especially for applications in fast-charging batteries and electrochemical (pseudo)capacitors. Its crystal structure that has two-dimensional (2D) layers…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
We develop a multi-step workflow for the discovery of conventional superconductors, starting with a Bardeen Cooper Schrieffer inspired pre-screening of 1736 materials with high Debye temperature and electronic density of states. Next, we…
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic…
One of the key materials in solid-state lithium batteries is fast ion conductors. However, the Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration…
Ultralow glass-like lattice thermal conductivity in crystalline materials is crucial for enhancing energy conversion efficiency in thermoelectrics and thermal insulators. We introduce a universal descriptor for thermal conductivity that…