Related papers: Influence of lattice dynamics on lithium-ion condu…
Lattice models are crucial for studying thermodynamic properties in many physical, biological and chemical systems. We investigate Lattice Restricted Primitive Model (LRPM) of electrolytes with different discretization parameters in order…
Lithium superionic conductors (LSICs) are crucial for next-generation solid-state batteries, offering exceptional ionic conductivity and enhanced safety for renewable energy and electric vehicles. However, their discovery is extremely…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
Lithium and sodium solid electrolytes feature polyanion frameworks and highly mobile cations. Understanding and quantifying the impact of polyanion dynamics on cations will help us to unravel the complex role that anion play in superionic…
The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…
Hybrid ionic-electronic conductors have the potential to generate memory effects and neuronal behavior. The functionality of these mixed materials depends on ion motion through thin polarizable channels. Here, we explore different…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
The superconducting and normal state characteristics of yttrium hexaboride (YB$_6$) have been investigated for the single crystals with a transition temperatures $T_c$ ranging between 6 K and 7.6 K. The extracted set of microscopic…
Interaction between the lattice and the orbital degrees of freedom not only makes rare-earth nickelates unusually "bad metal", but also introduces a temperature driven insulator-metal phase transition. Here we investigate this…
The lattice thermal conductivity of silicon clathrate framework Si$_{23}$ and two Zintl clathrates, [Si$_{19}$P$_{4}$]Cl$_{4}$ and Na$_{4}$[Al$_{4}$Si$_{19}$], is investigated by using an iterative solution of the linearized Boltzmann…
Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…
An important objective of designing lithium-ion rechargeable battery cells is to maximize their rate performance without compromising the energy density, which is mainly achieved through computationally expensive numerical simulations at…
We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly-correlated electron systems. The model of the Mott-insulator/ band-insulator superlattice was…
Understanding the basic physics related to archetypal lithium battery material (such as LiCo$_y$Mn$_{2-y}$O$_{4}$) is of considerable interest and is expected to aid designing of cathodes of high capacity. The relation between…
It is widely believed that the origin of a significant cause for the voltage and capacity fading observed in lithium (Li)-ion batteries is related to structural modifications occurring in the cathode material during the Li-ion…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
There has been much interest in semiconductor superlattices because of showing very low thermal conductivities. This makes them especially suitable for applications in a variety of devices for thermoelectric generation of energy, heat…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
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…