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Li-ion batteries are crucial components for progress in mobile communications and transport technologies. However, Li-ion batteries suffer from strong self-heating, which limits their life-time and creates reliability and environmental…
Lithium metal batteries (LMB) are vital devices for high-energy-density energy storage, but Li metal anode is highly reactive with electrolyte and forms uncontrolled dendrite that can cause undesirable parasitic reactions thus poor cycling…
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…
Interfacial deposition stability between Li metal and a solid electrolyte (SE) is important in preventing interfacial contact loss, mechanical fracture, and dendrite growth in Li-metal solid-state batteries (SSB). In this work, we…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
The new methodology proposed in this work uses oxide filaments/fibers instead of a dense thin film electrolyte, allowing: (i) straightforward fabrication without the use of costly thin film production techniques, (ii) minor changes in the…
The spin states and electronic structure of layered perovskite La1.5Ca0.5CoO4 are investigated using fullpotential linearized augmented plane-wave method. All the computational results indicate that the Co2+ ion is in a high-spin state and…
A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…
Existence of van der Waals gaps renders two-dimensional (2D) materials ideal passages of lithium for being used as anode materials. However, the requirement of good conductivity significantly limits the choice of 2D candidates. So far only…
Superionic conductors, or solid-state ion-conductors surpassing 0.01 S/cm in conductivity, can enable more energy dense batteries, robust artificial ion pumps, and optimized fuel cells. However, tailoring superionic conductors require…
The realization of ambient-pressure superconductivity in La$_3$Ni$_2$O$_7$ thin films raises a fundamental question: is the metallic ground state driven by lattice strain or interfacial charge reconstruction? Using fully self-consistent…
Distributions of potential and lithium content inside lithium ion batteries highly affects their performance and durability. An increased heterogeneity of the lithium distribution is expected in thick electrodes with high energy densities…
We have carried out a detailed first-principles study of a d$^{4.5}$ quaternary iridate Ba$_3$YIr$_2$O$_9$ both in its 6H-perovskite-type ambient pressure (AP) phase and also for the high pressure (HP) cubic phase. Our analysis reveals that…
Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Superconductors comprising 5d transition metals of Ir and Pt have been widely explored because they have the potential of unique superconductivity caused by the strong spin-orbit interaction (SOI). We successfully synthesized BaIr2, the…
A superconducting phase with an extremely low carrier density of the order of 10^13 cm^-2 is present at LaAlO3-SrTiO3 interfaces. If depleted from charge carriers by means of a gate field, this superconducting phase undergoes a transition…
Electrochemical degradation of solid electrolytes is a major roadblock in the development of solid-state batteries, and the formed solid-solid interphase (SSI) plays a key role in the performance of solid-state batteries. In this study, by…
Iridium oxides (iridates) provide a good platform to study the delicate interplay between spin-orbit coupling (SOC) interactions, electron correlation effects, Hund's coupling and lattice degree of freedom. However, overwhelming…
Lithium ion batteries (LIB) can feature reactive anodes that operate at low potentials, such as lithium metal or silicon, passivated by solid electrolyte interphase (SEI) films. SEI is known to evolve over time as cycling proceeds. In this…