Related papers: Anharmonic Host Lattice Dynamics Enable Fast Ion C…
To date, two types of coupling between electromagnetic radiation and a crystal lattice have been identified experimentally. One is direct, for infrared (IR)-active vibrations that carry an electric dipole. The second is indirect, it occurs…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
AGN-driven outflows are considered as one of the processes driving the co-evolution of supermassive black holes with their host galaxies. We present integral field spectroscopy of six Type 2 AGNs at z < 0.1, which are selected as AGNs…
We have performed a dielectric investigation of the ionic charge transport and the relaxation dynamics in plastic-crystalline 1-cyano-adamantane (CNA) and in two mixtures of CNA with the related plastic crystals adamantane or 2-adamantanon.…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
The role of noise in the transport properties of quantum excitations is a topic of great importance in many fields, from organic semiconductors for technological applications to light-harvesting complexes in photosynthesis. In this paper we…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
Sodium-ion batteries are a cost-effective and sustainable alternative to lithium-ion systems for large-scale energy storage. Hard carbon (HC) anodes, composed of disordered graphitic and amorphous domains, offer high capacity but exhibit…
Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…
Effects of strong phonon anharmonicity of a type-I clathrate Ba$_{\rm 8}$Ga$_{\rm 16}$Sn$_{\rm 30}$ induced by quadruple-well potential of guest atoms were investigated. Phonon transport including coherent interbranch component was analyzed…
The lattice dynamics of the superconducting materials LaFeSiH and LaFeSiO as well as their intermetallic precursor LaFeSi are investigated by polarized Raman spectroscopy and first-principles calculations, together with X-ray and advanced…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
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…
Electrochemical Impedance Spectroscopy and Raman studies are performed on fast ion conducting, AgI-Ag2O-MoO3 glasses, over a wide range of composition to understand the features of structure, ion migration and their correlation. These…
Iodine added to iodide-based ionic liquids leads to extraordinarily efficient charge transport, vastly exceeding that expected for such viscous systems. Using terahertz time-domain spectroscopy, in conjunction with dc conductivity,…
We realize and study the ionic Hubbard model using an interacting two-component gas of fermionic atoms loaded into an optical lattice. The bipartite lattice has honeycomb geometry with a staggered energy-offset that explicitly breaks the…
Nonlinear conductivity effects are studied experimentally and theoretically for thin samples of disordered ionic conductors. Following previous work in this field the {\it experimental nonlinear conductivity} of sodium ion conducting…