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Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Disordered rocksalt Li-excess (DRX) compounds have emerged as promising new cathode materials for lithium-ion batteries, as they can consist solely of resource-abundant metals and eliminate the need for cobalt or nickel. A deeper…
We derive a spin-orbital Hamiltonian for a triangular lattice of e_g orbital degenerate (Ni^{3+}) transition metal ions interacting via 90 degree superexchange involving (O^{2-}) anions, taking into account the on-site Coulomb interactions…
High-Tc superconductivity with possible $T_{c}\approx 80K$ has been reported in the single crystal of $\text{La}_{3}\text{Ni}_{2}\text{O}_{7}$ under high pressure. Based on the electronic structure given from the density functional theory…
We report a high-resolution neutron diffraction study on the orbitally-degenerate spin-1/2 hexagonal antiferromagnet AgNiO2. A structural transition to a tripled unit cell with expanded and contracted NiO6 octahedra indicates root(3) x…
A key notion defining the progress of the emergent fields of modern electronics, renewable energy, and smart systems is charge storage, which is primarily embodied in various battery chemistries and systems. In addition to the charge…
Determining the nature of electronic states in doped Mott insulators remains a challenging task. In the case of tetragonal La$_{2-x}$Sr$_{x}$NiO$_{4}$, the occurrence of diagonal charge and spin stripe order in the ground state is now well…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
The polyanionic compound Na2MnSiO4 is regarded as one of the promising cathode materials for Na-ion batteries due to good specific capacity with its attractive prospect of utilization of two electrons in the redox processes. So, in this…
We report on a comparative study of the valence band electronic structure of NiO as bulk material and of NiO as impurity in MgO. From the impurity we have been able to determine reliably the parameters which describe the local correlations,…
Superconductivity in nickelates apparently takes place in two different Ni oxidation regimes, namely either for infinite-layer-type compounds close to Ni$^{+}$, or for Ruddlesden-Popper materials close to Ni$^{2+}$. The reduced…
Enabling lithium (Li)-ion batteries with higher energy densities, longer cycle life, and lower costs will underpin the widespread electrification of the transportation and large-scale energy storage industries. Nickel (Ni)-rich layered…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
Understanding the lattice oxygen dimerization is quite essential for the optimal design for the Li-rich Mn-based cathode materials. In this work, based on the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mn cation…
Understanding and controlling coupled ionic-polaronic dynamics is crucial for optimizing electrochemical performance in battery materials. However, studying such coupled dynamics remains challenging due to the intricate interplay between…
In this work, we revisit the issue of the nature of electronic transport in nickel oxide (NiO) and show that the widely used model of free small polaron hopping, initially raised to characterize transport in high-purity samples, is not…
We present a combined study of Ni $K$-edge resonant x-ray scattering and density functional calculations to probe and distinguish electronically driven ordering and lattice distortions in nickelate heterostructures. We demonstrate that due…
X-ray absorption spectroscopy and resonant soft x-ray reflectivity show a non-uniform distribution of oxygen holes in a La2NiO4 - La2CuO4 (LNO-LCO) superlattice, with excess holes concentrated in the LNO layers. Weak ferromagnetism with Tc…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
Li-O$_2$ batteries (LOB) performance degradation ultimately occurs through the accumulation of discharge products and irreversible clogging of the porous electrode during the cycling. Electrode binder degradation in the presence of reduced…