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Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
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…
Motivated by the absence of cooperative Jahn-Teller effect and of magnetic ordering in LiNiO$_2$, a layered oxide with triangular planes, we study a general spin-orbital model on the triangular lattice. A mean-field approach reveals the…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO$_3$/SrTiO$_3$ superlattice. The detailed analysis based on two different simulation methods for doping clearly shows that…
Neutron scattering is used to investigate the single-ion spin and orbital excitations below the Mott-Hubbard gap in CoO. Three excitations are reported at 0.870 $\pm$ 0.009 eV, 1.84 $\pm$ 0.03, and 2.30 $\pm$ 0.15 eV. These were…
In this work, the structural stability and the electronic properties of LiNiBO 3 and LiFe x Ni (1-x) BO 3 are studied using first principle calculations based on density functional theory. The calculated structural parameters are in good…
Li2WO4 (LWO) is recognized for its potential as a solid-state electrolyte and it has demonstrated the ability to enhance the electrochemical performance of LiCoO2 (LCO) cathodes in Li-ion batteries. However, prior investigations into LWO…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
The increasing relevance of energy storage technologies demands high-capacity cathode materials for Li-ion batteries. Recently, Li-rich defect anti-fluorite Li$_5$FeO$_4$ has emerged as a high-capacity cathode material exhibiting…
Li-ion batteries (LIBs) are the most widely used form of energy storage in mobile electronic devices and electric vehicles. Li-ion battery cathodes with the composition LiNixMnyCozO2 (NCMs) currently display some of the most promising…
Non-aqueous Li-O2 batteries are promising for next generation energy storage. New battery chemistries based on LiOH, rather than Li2O2, have recently been reported in systems with added water, one using a soluble additive LiI and the other…
We use resonant X-ray scattering at the nickel L$_{2,3}$ edges to investigate the interplay between orbital degrees of freedom and charge density waves (CDW) in the superconductor BaNi$_2$(As$_{1-x}$P$_x$)$_2$. Both the incommensurate and…
The recent discovery of superconductivity in Nd$_{1-x}$Sr$_{x}$NiO$_2$ has drawn significant attention in the field. A key open question regards the evolution of the electronic structure with respect to hole doping. Here, we exploit x-ray…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
Designing high potential cathodes for Na-ion batteries, which are comparable in performance to Li-ion cathodes, remains a challenging task. Through comprehensive density functional calculations, we disentangle the relationship between the…
Obtaining a complete picture of local processes still poses a significant challenge in battery research. Here we demonstrate an in-situ combination of multimodal neutron imaging with neutron diffraction for spatially resolved operando…
We examine the influence of Ni impurity in cuprates on the distribution of hole carriers by performing numerically exact diagonalization calculations for a model consisting of Cu3d, Ni3d, and O2p orbitals. Using realistic parameters for the…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
This study explores the optical properties of quantum dots doped with a Ni$^{2+}$ ion that interacts with a charged exciton. Systematic magneto-optical analysis reveals that the strain distribution at the Ni$^{2+}$ site significantly…