相关论文: Evidence for bond-disproportionation in LiNiO2 fro…

Two-dimensional (2D) materials can have an excellent capability to handle high rates of charge in ion batteries since metal ions need not diffuse in a 3D lattice structure. However graphene, which is the most important 2D material, is known…

The widely use of lithium-ion (Li-ion) batteries in various fields, from portable products to large-scale energy storage systems, has revolutionized our daily life. The 2019 Nobel Prize in Chemistry has been awarded to John B. Goodenough,…

This computational research study will analyze the multi-physics of lithium ion insertion into a silicon nanowire in an attempt to explain the electrochemical kinetics at the nanoscale and quantum level. The electron coherent states and a…

The phase transition layered Li$_{0.5}$NiO$_2$ to spinel Li(NiO$_2$)$_2$ is a potential degradation pathway in LiNiO$_2$-based lithium-ion battery cathodes. We investigated the mechanism of this phase transformation from first principles.…

Superconductivity with exotic properties has often been discovered in materials with a layered (two-dimensional) crystal structure. The low dimensionality affects the electronic structure of materials, which could realize a high transition…

Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly dependent on particle size and ligand coverage, yet the…

Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…

Chuang et al (Reports, 8th of January 2010, p. 181)1 report quasiparticle interference (QPI) imaging that shows pronounced C2 asymmetry. They interpreted this result as indication of an electronic nematic phase with an electron band…

Susceptibility, high-field magnetization and submillimeter wave electron spin resonance measurements of layered quasi-stoichiometric Li1-xNi1+xO2 are reported and compared to isomorphic NaNiO2. A new mechanism of magnetic frustration…

We review the properties of Ni-based superconductors which contain Ni2X2 (X=As, P, Bi, Si, Ge, B) planes, a common structural element found also in the recently discovered FeAs superconductors. Strong evidence for the fully gapped nature of…

In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…

Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…

In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…

Purely local experimental probes of many copper oxide superconductors show that their electronic states are inhomogeneous in real space. For example, scanning tunneling spectroscopic (STS) imaging shows strong variations in real space, and…

The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence…

In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…

In this paper we use an ab-initio quantum transport approach to study the electron current flowing through lithiated SnO anodes for potential applications in Li-ion batteries. By investigating a set of lithiated structures with varying…

We explore the interplay of electron-electron correlations and surface effects in the prototypical correlated insulating material, NiO. In particular, we compute the electronic structure, magnetic properties, and surface energies of the…

A combined experimental and theoretical investigation of the electronic structure of the archetypal oxide heterointerface system LaAlO3 on SrTiO3 is presented. High-resolution, hard x-ray photoemission is used to uncover the occupation of…

The Jahn-Teller theorem constitutes one of the most popular and stringent concepts, applicable to all fields of chemistry. In open shell transition elements chemistry and physics, 3d4, 3d9, and 3d7(low-spin) configurations in octahedral…