Related papers: Compositionally Complex Perovskite Oxides as a New…
Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
We propose here a few selective highly charged ions (HCIs), namely Ni$^{12+}$ and Cu$^{13+}$, Pd$^{12+}$ and Ag$^{13+}$, that not only promise to be very high accurate optical clocks below $10^{-19}$ uncertainties, but also offer quality…
Sulfide-based glasses and glass-ceramics showing high ionic conductivities and excellent mechanical properties are considered as promising solid-state electrolytes. Nowadays, the computational material techniques with the advantage of low…
To reduce the experimental validation workload for chemical researchers and accelerate the design and optimization of high-energy-density lithium metal batteries, we aim to leverage models to automatically predict Coulombic Efficiency (CE)…
Lead-free chalcogenide perovskites are emerging as game-changers in the race for sustainable, high-performance photovoltaics. These materials offer a perfect trifecta: non-toxic elemental composition, exceptional phase stability, and…
We study the stability of Li-O compounds as a function of pressure, with Li ion battery applications and fundamental chemical interest in mind. Using the ab initio evolutionary algorithm, we predict stability of novel compounds LiO4, Li5O3…
High-temperature superconductivity is reported in a series of compositionally-complex cuprates with varying degrees of size and spin disorder. Three compositions of Y-site alloyed YBa$_2$Cu$_3$O$_{7-x}$, i.e., (5Y)BCO, were prepared using…
Ion-conducting solid electrolytes are widely used for a variety of purposes. Therefore, designing highly ion-conductive materials is in strongly demand. Because of advancement in computers and enhancement of computational codes, theoretical…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
New blends of simply synthesized quasi two-dimensional (quasi-2D) hydrophobic perovskite semiconductors, employed in high performance light emitting diodes (LEDs) which function due to excitonic energy transfer effects, are reported. These…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
Lithium electrolytes are commonly described using separate conceptual frameworks for local coordination chemistry, electrostatic screening, and ionic transport. This separation is effective in dilute conditions but breaks down at higher…
Many plastic crystals, molecular solids with long-range, center-of-mass crystalline order but dynamic disorder of the molecular orientations, are known to exhibit exceptionally high ionic conductivity. This makes them promising candidates…
For being used as an electrolyte in All Solid State Batteries (ASSB), a solid electrolyte must possess ionic conductivity comparable to that of conventional liquid electrolytes. To achieve this conductivity range, the series…
We have studied hydrogen/lithium complexes in crystalline silicon using density-functional-theory methods and the ab initio random structure searching (AIRSS) method for predicting structures. A method based on the Maxwell construction and…
Dendrite formation during electrodeposition while charging lithium metal batteries compromises their safety. While high shear modulus solid-ion conductors (SICs) have been prioritized to resolve pressure-driven instabilities that lead to…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…
The rapid development of computational materials science powered by machine learning (ML) is gradually leading to solutions to several previously intractable scientific problems. One of the most prominent is machine learning interatomic…
Relaxor ferrolectrics are important in technological applications due to a strong electromechanical response, energy storage capacity, electrocaloric effect, and pyroelectric energy conversion properties. Current efforts to discover and…
We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and…