Related papers: First-principles study on Small Polaron and Li dif…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
By combining first principles calculations and experimental XPS measurements, we investigate the electronic structure of potential Li-ion battery cathode materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that determine…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Ion migration in WO$_3$ is a critical process for various technological applications, such as in batteries, electrochromic devices and energy-efficient brain-inspired computing devices. In this study, we investigate the migration mechanisms…
Muon spin spectroscopy ($\mu^+$SR) is now an established method to measure atomic scale diffusion coefficients of ions in oxides. This is achieved via the ion hopping rate, which causes periodic change in the local magnetic field at the…
Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Polarons play a major role in the description of optical, electrical and dielectrical properties of several ferroelectric oxides. The motion of those particles occur by elementary hops among the material lattice sites. In order to compute…