Related papers: First-principles study on Small Polaron and Li dif…

The development of advanced materials with high specific energy is crucial for enabling sustainable energy storage solutions, particularly in applications such as lithium-air batteries. Lithium peroxide (Li$_{2}$O$_{2}$) is a key discharge…

We report a density functional study on the evolution of the electronic and lattice structure in BiFeO$_3$ with injected electrons and holes. First, the self-trapping of electrons and holes were investigated. We found that the injected…

Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solvation properties of the ion in the electrolyte is crucial. A…

Modeling of ion-implanted boron redistribution in silicon crystals during low-temperature annealing with a small thermal budget has been carried out. It was shown that formation of "tails"' in the low-concentration region of impurity…

We believe that the extreme solar modulation of 3-60 MeV Galactic electrons measured by Voyager in the heliosheath and the interpretation of this new data in terms of the rigidity dependence of the diffusion coefficient at low rigidities…

We investigate the effect of ferroelectric polarization direction on the geometric properties of Pd deposited on the positive and negative surfaces of LiNbO$_3$ (0001). We predict preferred geometries and diffusion properties of small Pd…

A first-principle study of the formation and migration of native defects in LiH, a material of interest in hydrogen storage and lithium-ion batteries, has recently been published. Their results are found here to be of key-importance to…

V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…

Density function theory calculations were carried out to clarify storage states of Lithium (Li) ions in graphene clusters. The adsorption energy, spin polarization, charge distribution, electronic gap, surface curvature and dipole momentum…

LiNiO2 has high energy density but easily reacts with moisture in the atmosphere and deteriorates. We performed qualitative and quantitative evaluations of the degraded phase of LiNiO2 and the influence of the structural change on the…

NaxCoO2 has emerged as a material of exceptional scientific interest due to the potential for thermoelectric applications, and because the strong interplay between the magnetic and superconducting properties has led to close comparisons…

BaBiO3 is a prototype ``charge ordering system'' forming interpenetrating sublattices with nominal valence Bi(3+) and Bi(5+). It can also be regarded as a three-dimensional version of a Peierls insulator, the insulating gap being a…

Nanostructured Si is the most promising high-capacity anode material to substantially increase the energy density of Li-ion batteries. Among the remaining challenges is its low rate capability as compared to conventional materials. To…

Ferroelectric domain walls are planes within an insulating material that can accumulate and conduct charge carriers, hence the interaction of the domain walls with the charge carriers can be important for photovoltaic and other electronic…

Solid-ion conductors (SICs) comprising non-ionic plastic crystals and lithium salts often require compositing with polymers to render them processable for use in solid-state lithium-metal batteries. Here, we show that polymer-doped plastic…

Researchers pursuing advanced photoelectric devices have discovered near room-temperature metal-insulator transitions (MIT) in non-volatile VO2. Despite theoretical investigations suggesting that polaron dynamics mediate the MIT, direct…

Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…

The conductivity of highly charged membranes is nearly constant, due to counter-ions screening pore surfaces. Weakly charged porous media, or "leaky membranes", also contain a significant concentration of co-ions, whose depletion at high…

The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…

Using a computational crystal structure search in the Li-Fe-B ternary system, we predict a stable phase of Li3Fe8B8, featuring 1D channels that enable rapid Li-ion transport. Ab initio molecular dynamics simulations show that the Li-ion…