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Orbital effects in solids: Basics, recent progress, and opportunities
The properties of transition metal compounds are largely determined by nontrivial interplay
of different degrees of freedom: charge, spin, lattice, and also orbital ones. Especially rich …
of different degrees of freedom: charge, spin, lattice, and also orbital ones. Especially rich …
Intermediate honeycomb ordering to trigger oxygen redox chemistry in layered battery electrode
Sodium-ion batteries are attractive energy storage media owing to the abundance of
sodium, but the low capacities of available cathode materials make them impractical …
sodium, but the low capacities of available cathode materials make them impractical …
X-ray photoemission spectroscopy study of cationic and anionic redox processes in high-capacity Li-ion battery layered-oxide electrodes
Electrode materials based on Li-rich layered oxides are of growing interest for high-energy
Li-ion battery applications because of their staggering capacities associated with the …
Li-ion battery applications because of their staggering capacities associated with the …
Orbital-selective Peierls phase in the metallic dimerized chain
Using ab initio density functional theory, here we systematically study the monolayer MoOCl
2 with a 4 d 2 electronic configuration. Our main result is that an orbital-selective Peierls …
2 with a 4 d 2 electronic configuration. Our main result is that an orbital-selective Peierls …
The structural, elastic, electronic, and optical properties of Li2RuO3 compound in different structures
The structural, mechanical, and electronic properties of Li 2 RuO 3 compound in C2/c, C2/m,
and P2 1/m structures are investigated using spin polarized generalized gradient …
and P2 1/m structures are investigated using spin polarized generalized gradient …
The Effect of Key Electronic States on Excess Lithium Intercalation in Li2RuyMn1–yO3
S Zheng, J Li, P Yu, Y Li, Y **a, XB Li… - The Journal of …, 2023 - ACS Publications
Excess reversible lithium storage is an alternative crucial strategy besides the expansion of
redox centers to boost the capacity of layered cathodes. However, the mechanism of excess …
redox centers to boost the capacity of layered cathodes. However, the mechanism of excess …
Suppression of magnetism under pressure in FeS: A DFT+ DMFT study
We investigate the evolution of the magnetic properties in FeS under pressure and show that
these cannot be explained solely in terms of the spin-state transition from a high to low spin …
these cannot be explained solely in terms of the spin-state transition from a high to low spin …
Electronic structure and properties of lithium-rich complex oxides
Lithium-rich complex transition-metal oxides Li2MoO3, Li2RuO3, Li3RuO4, Li3NbO4,
Li5FeO4, and Li5MnO4 and their derivatives are of interest for high-capacity battery …
Li5FeO4, and Li5MnO4 and their derivatives are of interest for high-capacity battery …
Enhancement of electrochemical properties of lithium rich li2ruo3 cathode material
Lithium-rich layered Ru-based oxides are interesting cathode materials due to their high
energy density and reversible capacity. However, their poor structural stability and voltage …
energy density and reversible capacity. However, their poor structural stability and voltage …
Quantification of anionic redox chemistry in a prototype Na-rich layered oxide
Harnessing anionic redox reactions is of prime importance for boosting the capacity of
sodium-ion batteries (NIBs). However, quantifying the cyclability of anionic redox reactions is …
sodium-ion batteries (NIBs). However, quantifying the cyclability of anionic redox reactions is …