Related papers: First-principles study on Small Polaron and Li dif…
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
We use density-functional theory with a Hubbard correction to investigate Ti-centered electron polarons at neutral PbO-centered $180^\circ$ domain walls in tetragonal PbTiO$_{3}$. The Hubbard parameter for Ti $3d$ states is determined using…
Neutron scattering has been used to study the nature of the ferromagnetic transition in a single crystal of the perovskite La0.7Ca0.3MnO3. Diffuse scattering from lattice polarons develops as the Curie temperature is approached from below,…
We report on \textit{ab initio} electronic structure simulations of Li$_2$O$_2$, where 1.6% of lithium atoms are substituted by silicon. It is demonstrated that this leads to the formation of conducting impurity states in the band gap of…
The structure of lithium ion battery components, such as electrodes and separators, are commonly characterised in terms of their porosity and tortuosity. The ratio of these values gives the effective transport of lithium ions in the…
Lithium ion batteries (LIBs) work under sophisticated external force field and its electrochemical properties could be modulated by strain. Owing to the electro-mechanical coupling, the change of micro-local-structures can greatly affect…
Numerical simulations are a powerful tool for the development and improvement of Li-ion batteries. Modeling the mass transport of the involved electrolytic solutions requires precise determination of the corresponding electrolyte…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
Europium Oxide (EuO), a low carrier density local moment ferromagnet, shows a wide variety of transport behaviour depending on preparative conditions. Some samples have a moderate resistivity with a modest peak near $T_c$ while others show…
Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
The increasing relevance of energy storage technologies demands high-capacity cathode materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li$_5$FeO$_4$ has emerged as a high-capacity cathode material exhibiting…
The recently discovered lithium-rich antiperovskites (Li$_2$Fe)SeO and (Li$_2$Fe)SO host lithium and iron ions on the same atomic position which octahedrally coordinates to central oxygens. In a cubic antiperovskite these sites form Kagome…
Ionic diffusion in solids is central to energy storage, electronics, and catalysis, yet its chemical origins are difficult to resolve because conventional diffusion models struggle with effects of confinement, crystallographic disorder,…
We report AC-impedance studies on a series of high-quality LiMn$_{1-x}$Fe$_x$PO$_4$ single crystals with $0\leq x \leq 1$. Our results confirm quasi-one-dimensional transport in LiFePO$_4$ with fast Li-diffusion along the $b$-axis. The…
The storage mechanism and diffusion kinetics of Na$_{3}$V$_{2-x}$Ni$_{x}$(PO$_{4}$)$_{2}$F$_{3}$/C ($x=$ 0--0.07) cathodes are investigated through electrochemical impedance spectroscopy (EIS), galvanostatic intermittent titration technique…
This review will deal with several types of free charge localisation in oxides and their consequences on the effective dielectric spectra of such materials. The first one is the polaronic localisation at the unit cell scale on residual…
Future lithium-based batteries are expected to use solid electrolytes to achieve higher energy density and fast charge capabilities. The majority of solid electrolytes are thermodynamically unstable against layered oxide cathodes. Here, the…
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,…
The formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting materials. In its original formulation the polaron problem considers…