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The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of…

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…

We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…

Close-packed chalcogenide spinels, such as MgSc$_2$Se$_4$, MgIn$_2$S$_4$ and MgSc$_2$S$_4$, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to…

The lithium manganese oxide spinel Li$_x$Mn$_2$O$_4$, with $0\leq x\leq 2$, is an important example for cathode materials in lithium ion batteries. However, an accurate description of Li$_x$Mn$_2$O$_4$ by first-principles methods like…

This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…

Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…

In this letter we report the stress induced Mn charge-ordering process in the LiMn2O4 spinel, evidenced by the lattice strain evolutions due to the Jahn-Teller effects. In-situ neutron diffraction, reveals that the initial stage of this…

Spinel lithium manganese oxide (LixMn2O4) is used as an active material in battery cathodes. It is a relatively inexpensive and environmentally friendly material, but suffers from capacity fade during use. The capacity losses are generally…

Density functional calculations are used to study magnetic and electronic properties of the spinel ferrites, ZnFe$_2$O$_4$ and MnFe$_2$O$_4$. Correct magnetic orderings are obtained. ZnFe$_2$O$_4$ is predicted to be a small gap insulator in…

Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…

A systematic study is performed on the spinel oxide, i.e. LiTi2O4 thin films oriented along [111]-, [110]-, and [001]-directions, to reveal the crystallographic dependence of transport properties. With decreasing temperature, the LiTi2O4…

A novel non-destructive methodology for operando observation of ion intercalation and the state of charge on battery electrodes is presented based on spectroscopic ellipsometry (SE). The potentiality of this technique for performing…

LiTi2O4 is a unique material in that it is the only known oxide spinel superconductor. Although bulk studies have demonstrated that superconductivity can be generally described by the Bardeen-Cooper-Schreiffer theory, the microscopic…

Magnesium oxide and sulfide spinels have recently attracted interest as cathode and electrolyte materials for energy-dense Mg batteries, but their observed electrochemical performance depends strongly on synthesis conditions. Using first…

Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…

Recent experiments on Mn doped multiferroic $CoCr_{2}O_{4}$ indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural…

Transition-metal oxides offer an opportunity to explore unconventional superconductors, where the superconductivity (SC) is often interrelated with novel phenomena such as spin/charge order, fluctuations, and Fermi surface instability…

Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…

Magnetic field dependence of low temperature specific heat of spinel oxide superconductor LiTi_2O_4 has been elaborately investigated. In the normal state, the obtained electronic coefficient of specific heat gamma_n = 19.15 mJ/mol K2, the…