Related papers: Superionic diffusion through frustrated energy lan…
The existence of passivating layers at the interfaces is a major factor enabling modern lithium-ion (Li-ion) batteries. Their properties determine the cycle life, performance, and safety of batteries. A special case is the solid electrolyte…
The formation of passivating films is a common aging phenomenon, for example in weathering of rocks, silicon, and metals. In many cases, a dual-layer structure with a dense inner and a porous outer layer emerges. However, the origin of this…
We study the optical properties of crystals with spatial dispersion and show that the usual Fresnel approach becomes invalid near frequencies where the group velocity of the wave packets inside the crystal vanishes. Near these special…
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…
Solid electrolytes for solid-state Li-ion batteries are stimulating considerable interest for next-generation energy storage applications. The Li$_7$La$_3$Zr$_2$O$_{12}$ garnet-type solid electrolyte has received appreciable attention as a…
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…
The intercalation of alkali ions into layered materials has played an essential role in battery technology since the development of the first lithium-ion electrodes. Coulomb repulsion between the intercalants leads to ordering of the…
LiTi2O4 is a unique material in that it is the only known oxide spinel superconductor. Although bulk studies have demonstrated that superconductivity can be generally described by the Bardeen-Cooper-Schreiffer theory, the microscopic…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
Understanding and controlling the atomistic-level reactions governing the formation of the solid-electrolyte interphase (SEI) is crucial for the viability of next-generation solid state batteries. However, challenges persist due to…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
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…
In 2012, we discovered superconductivity in Bi4O4S3 and LaO1-xFxBiS2, whose crystal structures are composed of alternate stacks of a BiS2-type conduction layer and a blocking layer. Since the discovery, many related superconductors and…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
The further development of fast electrochemical devices is hindered by self-discharge. Current strategies for suppressing self-discharge are mainly focused on the extrinsic and general mechanisms including faradaic reactions, charge…
In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…
Transparent conducting oxides are highly doped semiconductors that exhibit favourable characteristics when compared to metals, including reduced material losses, tuneable electronic and optical properties, and enhanced damage thresholds.…
The emergence of stable disordered patterns in reactive system on spatially homogenous substrate is studied in the context of vegetation patterns in the semi-arid climatic zone. It is shown that reaction-diffusion systems that allow for…
Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…