Related papers: Progress, challenges and perspectives of computati…
Silicon is viewed as an excellent electrode material for lithium batteries due to its high lithium storage capacity. Various Si nano-structures, such as Si nanowires, have performed well as lithium battery anodes and have opened up exciting…
High-throughput density-functional calculations of solids are extremely time consuming. As an alternative, we here propose a machine learning approach for the fast prediction of solid-state properties. To achieve this, LSDA calculations are…
Background: Semiconductor-doped glasses are treated actively through many years and continue to be of great interest because challenged features of nanosized semiconductors of various chemical nature. Copper chalcogenides have discovered…
Measuring, characterizing and modelling the slow dynamics of glassy soft matter is a great challenge, with an impact that ranges from industrial applications to fundamental issues in modern statistical physics, such as the glass transition…
The design of complex materials and the formation of specific patterns often arise from the properties of the individual building blocks. In this respect, colloidal systems offer a unique opportunity because nowadays they can be synthesized…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
Glasses are structurally liquid-like, but mechanically solid-like. Most attempts to understand glasses start from liquid state theory. Here we take the opposite point of view, and use concepts from solid state physics. We determine the…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
The argyrodite sulfides are getting more and more attractive as highly promising solid-state electrolytes (SSEs) for high-performance all-solid-state batteries (ASSBs), owing to their high ionic conductivity, adequate plasticity, and decent…
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…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…
An exciting development over the past few decades has been the use of high-throughput computational screening as a means of identifying promising candidate materials for a variety of structural or functional properties. Experimentally, it…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
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…
Active glassy matter has recently emerged as a novel class of non-equilibrium soft matter, combining energy-driven, active particle movement with dense and disordered glass-like behavior. Here we review the state-of-the-art in this field…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
Next generation batteries based on lithium (Li) metal anodes have been plagued by the dendritic electrodeposition of Li metal on the anode during cycling, resulting in short circuit and capacity loss. Suppression of dendritic growth through…
Qubits are the fundamental units in quantum computing, but they are also pivotal for advancements in quantum communication and sensing. Currently, there are a variety of platforms for qubits, including cold atoms, superconducting circuits,…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…