Related papers: 2D Li$^{\bf +}$ ionic hopping in Li$_{\bf 3}$InCl$…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
Lithium halides with the general formula Li$_x$M$_y$X$_6$, where M indicates transition metal ions and X halide anions are very actively studied as solid-state electrolytes, because of relatively low cost, high stability and Li…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
The dielectric spectrum of liquid water, $10^{4} - 10^{11}$ Hz, is interpreted in terms of diffusion of charges, formed as a result of self-ionization of H$_{2}$O molecules. This approach explains the Debye relaxation and the dc…
We examine the ionic migration of Li in LATP [$\text{Li}_{1+x} \text{Al}_x \text{Ti}_{2-x} {(\text{P} \text{O}_4)}_3$] solid electrolytes from an atomistic viewpoint by means of density functional theory calculations. We vary the Al content…
Defects and their interactions in crystalline solids often underpin material properties and functionality as they are decisive for stability, result in enhanced diffusion, and act as a reservoir of vacancies. Recently, lithium-rich layered…
Solid mixed conductors with significant ionic as well as electronic conduction play a pivotal role for mass transfer and storage as required in battery electrodes. Single-phase materials with simultaneously high electronic and ionic…
We report on a 203Tl and 205Tl nuclear magnetic resonance study of the chain ternary semiconductor TlTaS3. We show that spin-lattice relaxation in this compound is driven by two contributions, namely by interactions of nuclear spins with…
We revisit large spectroscopic data sets for field stars from the literature to derive the upper Li envelope in the high metallicity regime in our Galaxy. We take advantage of Gaia EDR3 data and state-of-the-art stellar models to precisely…
We use a recent approach [Phys. Rev. Letters, {\bf 84}, 959 (2000)] for including Coulomb interactions in quantum systems via a classical mapping of the pair-distribution functions (PDFs) for a study of the 2-D electron gas. As in the 3-D…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
The exchange and correlation $E_{xc}$ of strongly correlated electrons in 2D layers of finite width are studied as a function of the density parameter $r_s$, spin-polarization $\zeta$ and the temperature $T$. We explicitly treat…
Inorganic solid-state battery electrolytes show high ionic conductivities and enable the fabrication of all solid-state batteries. In this work, we present the temperature dependence of spin-lattice relaxation time (T1), spin-spin…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
The area of research to discover new Li containing materials and to understand their physical properties has been of constant interest due to applications potential for rechargeable batteries. Here, we present the results of magnetic…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
Understanding the nature of electrical conductivity, superconductivity and magnetism between layers of oxides is of immense importance for the design of electronic devices employing oxide heterostructures. We demonstrate that resonant…
The transport and dispersion of multiple species of charged ions are central to many biological and physical processes, including electrokinetic ion separation. However, most theoretical studies of dispersion in channels have focused on…
Temperature and magnetic field dependences of the 19F nuclear spin-lattice relaxation in a single crystal of LiYF4 doped with holmium are described by an approach based on a detailed consideration of the magnetic dipole-dipole interactions…