Related papers: Optimizing ionic conductivity of lithium in Li$_7$…
The recent discovery of high temperature superconductivity in a layered iron arsenide has led to an intensive search to optimize the superconducting properties of iron-based superconductors by changing the chemical composition of the spacer…
The discovery of near-room-temperature superconductivity in compressed hydrides has sparked intensive research efforts to identify superconducting hydrides stable at low or even ambient pressures. Herein, we demonstrate a new mechanism for…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
The path toward Li-ion batteries with higher energy-densities will likely involve use of thin lithium metal (Li) anode (<50 $\mu$m in thickness), whose cyclability today remains limited by dendrite formation and low Coulombic efficiency.…
The lithium (Li) metal anode is essential for next generation high energy density rechargeable Li metal batteries. Although extensive studies have been performed to prolong the cycle life of Li metal batteries, the calendar life, which…
A new class of high-performance pyrrolidinium cation based ionanofluid electrolytes with higher lithium salt concentration are developed. The electrolytes are formed by dispersing imidazolium ionic liquid functionalized TiO2 nanoparticles…
The lithium ions in Lithium iron arsenide phases with compositions close to LiFeAs have been located using powder neutron diffraction. These phases exhibit superconductivity at temperatures at least as high as 16 K demonstrating that…
We report the successful substitution of cobalt, nickel, and copper for iron in the 1038 phase parent compound Ca$_{10}$(FeAs)$_{10}$(Pt$_3$As$_8$) yielding Ca$_{10}$(Fe$_{1-x}$Co$_x$As)$_{10}$(Pt$_3$As$_8$),…
A defect model involving cation and anion vacancies and anti-site defects is proposed that accounts for the non-stoichiometry of multi-valent $A$-site Na$_{0.5}$Bi$_{0.5}$TiO$_3$ based perovskite oxides with $ABO_3$ composition. A series of…
The phonon transport mechanisms and the anomalous temperature-dependent lattice thermal conductivities (kL) in Ag-based argyrodites have not been fully understood. Herein, we systematically study the phonon thermal transport of five…
Temperature strongly impacts battery performance, safety and durability, but modelling heat transfer requires accurately measured thermal properties. Herein we propose new approaches to characterise the heat capacity and anisotropic…
Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…
The family of hexagonal manganites is intensively studied for its multiferroicity, magnetoelectric coupling, improper ferroelectricity, functional domain walls, and topology-related scaling behaviors. It is established that these physical…
It is known that iron selenide superconductors exhibit unique characteristics distinct from iron pnicitides, especially in the electron-doped region. However, acomprehensive study of continuous carrier doping ang the corresponding crystal…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
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…
We report the structural, magnetic and electrical transport properties of Y$_2$Ir$_{2-x}$Cr$_x$O$_7$ pyrochlore iridates. The chemical doping leads to order of magnitude enhancement of electrical conductivity. The introduction of Cr3+ at…
By 2035, the need for battery-grade lithium is expected to quadruple. About half of this lithium is currently sourced from brines and must be converted from a chloride into lithium carbonate (Li2CO3) through a process called softening.…
We resolve a phase identification controversy in the Ag-Sn-S material system by unraveling the polymorphic structure of nanocrystals within the argyrodite material family. Argyrodites are a class of superionic materials used in their bulk…