Related papers: High-throughput computational screening for solid-…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
Electrolyte design is critical for enabling next-generation batteries with higher energy densities. Hydrofluoroether (HFE) solvents have drawn a lot of attention as the electrolytes based on HFEs showed great promise to deliver highly…
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…
Combining high-throughput first-principles calculations and experimental measurements, we have identified a novel family of fast lithium-ion chalcogenide conductors in Li$_2$BMQ$_4$ (2114, B = Ca, Sr and Ba; M = Si, Ge and Sn; Q = O, S and…
A high-performance p-type transparent conductor (TC) does not yet exist, but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices.…
The operation of a novel nonvolatile memory device based on a conductive ferroelectric/non-ferroelectric thin film multilayer stack is simulated numerically. The simulation involves the self-consistent steady state solution of Poisson's…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
The high-throughput (HT) computational method is a useful tool to screen high performance functional materials. In this work, using the deformation potential method under the single band model, we evaluate the carrier relaxation time and…
Hypothesis A prototypical modelling approach is required for a full characterisation of the static and equilibrium dynamical properties of confined ionic liquids (ILs), in order to gain predictive power of properties that are difficult to…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
Accurate simulation of physical processes is crucial for the success of modern particle physics. However, simulating the development and interaction of particle showers with calorimeter detectors is a time consuming process and drives the…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
The present paper discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent and new examples of designer materials for Li-ion and Li-air type batteries with high capacity and…
Highly conductive solid electrolytes are one key component for the development of safe and high-power all-solid-state batteries. Enormous progress has been achieved in the field of lithium solid electrolytes. Meanwhile, their ion…
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
This paper gives a review of studies of superconductors with a porosity above 50%. The pores in such superconducting materials provide refrigerant penetration, efficient heat dissipation and stable operation. Methods for the synthesis of…
Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-type cathode materials Li$_x$Mn$_2$O$_4$…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…