Related papers: Understanding the Stability for LiNi0.5Mn0.5O2 as …

LiNi0.5Mn1.5O4, which has a spinel framework structure, is a promising candidate for the cathode material of next-generation lithium-ion batteries with high energy density. We investigate the structural transition in LixNi0.5Mn1.5O4 (0 <= x…

We have studied the electronic structure of Li$_{1+x}$[Mn$_{0.5}$Ni$_{0.5}$]$_{1-x}$O$_2$ ($x$ = 0.00 and 0.05), one of the promising cathode materials for Li ion battery, by means of x-ray photoemission and absorption spectroscopy. The…

Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…

Recently, the mixed transition metal oxides of the form Li(Ni1-y-zCoyMnz)O2, have become the center of attention as promising candidates for novel battery material. These materials have also revealed very interesting magnetic properties due…

Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…

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 cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…

Electronic structure calculation were used to predict a new material for spintronic applications. Co2Mn0.5Fe0.5Si is one example which is stable against on-site correlation and disorder effects due to the position of the Fermi energy in the…

Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…

We present a structural and magnetic study on two batches of polycrystalline LiNi$_{0.8}$Mn$_{0.1}$Co$_{0.1}$O$_2$ (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron…

We present an x-ray absorption study of the oxidation states of transition-metal-ions of LiMnO2 and its related materials, widely used as cathodes in Li-ion batteries. The comparison between the obtained spectrum and the…

In view of the long-standing controversy over the reversibility of transition metals in Sn-based alloys as anode for Li-ion batteries, an in situ real-time magnetic monitoring method was used to investigate the evolution of Sn-Co…

We report the results of Mn substitution for Ni in CeNi0.8Bi2, (i.e. CeNi0.8-xMnxBi2). All the samples have an antiferromagnetic ordered state below TN = 5.0 K due to localized 4f-magnetic moment on the Ce ions. Besides this…

In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…

The present work reviews the charge compensation in Ni based layered oxides (LiNi1-xMexO2 with x <= 0.2, Me = Co, Mn, space group R-3m) relating performance parameters to changes in the electronic and crystallographic structure of the…

The electrochemical performance of the spinel LiNi0.5Mn1.5O4, a high-voltage positive electrode material for Li-ion batteries, is influenced by the transition metal arrangement in the octahedral network, leading to disordered (Fd m S.G.)…

Discontinuous solid-solid phase transformations play a pivotal role in determining properties of rechargeable battery electrodes. By leveraging operando Bragg Coherent Diffractive Imaging (BCDI), we investigate the discontinuous phase…

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain of isolated N ions, N2 dimers,…

Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…

As various property studies continue to emerge on high entropy and entropy-stabilized ceramics, we seek further understanding of property changes across the phase boundary between \enquote{high-entropy} and \enquote{entropy-stabilized}. The…