相关论文: Evidence for bond-disproportionation in LiNiO2 fro…
LiCrO2 is a 2D triangular antiferromagnet, isostructural with the common battery material LiCoO2 and a well-known Jahn-Teller antiferromagnet NaNiO2. As opposed to the latter, LiCrO2 exibits antiferromagnetic exchange in Cr planes, which…
We study the electronic structure of Ta2NiSe5 in its low-temperature semiconducting phase, using resonant inelastic x-ray scattering (RIXS) at the Ta L3 edge. We also investigate the electronic properties of Ta2NiSe5 within the…
We have investigated the lithium capacity of the 2H phase of niobium sulphide (NbS2) using density functional theory calculations and experiments. Theoretically, this material is found to allow the intercalation of a double layer of Li in…
Non-equilibrium defects often dictate macroscopic functional properties of materials. In intercalation hosts, widely used in rechargeable batteries, high-dimensional defects largely define reversibility and kinetics1,2,3,4. However,…
We present local structural evidence supporting the presence of charge inhomogeneities in the CuO2 planes of underdoped La2-xSrxCuO4. High-resolution atomic pair distribution functions have been obtained from neutron powder diffraction data…
Optimization of unconventional superconductivity involves a balance of interaction strengths. Precise determination of correlation strength across different material families is therefore important. Here, we present a combined X-ray…
Materials with reduced dimensionality offer beneficial density-of-states (DOS) profiles for thermoelectric energy conversion, but can be impractical in realistic devices. Encouragingly, bulk high-symmetry materials can also exhibit similar…
The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under the first-principles calculations. It belongs to a large…
Considering electron correlation appropriately is important to predict the properties of layered transition metal oxides, which have drawn a lot of attention as cathode materials for sodium-ion batteries. Here, we explore the phonon and…
The grain boundary segregation of the Co-free pristine spinel LiNi0.5Mn1.5O4 cathode material has been studied by transmission electron microscopy and atom probe tomography. The segregation of Mn and the depletion of Ni at grain boundaries…
The electron transport properties of ZnO nano-wires coupled by two aluminium electrodes were studied by {\it ab initio} method based on non-equilibrium Green's function approach and density functional theory. A clearly rectifying…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Compact solid discharge products enable energy storage devices with high gravimetric and volumetric energy densities, but solid deposits on active surfaces can disturb charge transport and induce mechanical stress. In this Letter we develop…
We use transport, inelastic neutron scattering, and angle resolved photoemission experiments to demonstrate that the stoichiometric LiFeAs is an intrinsically electron-overdoped superconductor similar to those of the electron-overdoped…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
Charge-state transitions of a single Cu-phthalocyanine molecule adsorbed on an insulating layer of NaCl on Cu(111) are probed by means of alternate charging scanning tunneling microscopy. Real-space imaging of the electronic transitions…
Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We…
While highly successful, density functional theory is known to have limitations owing to its neglect of many-body electron-electron interactions. This neglect leads to errors in the single-particle energies, leading to underestimated band…
We investigated \LAO\ - \STO\ heterointerfaces grown either in oxygen rich or poor atmosphere by soft x-ray spectroscopy. Resonant photoemission across the Ti L$_{2,3}$ absorption edge of the valence band and Ti 2p core level spectroscopy…
Ternary chalcogenides have been of recent investigation for applications in photovoltaic and thermoelectric devices. We study the structural, electronic, optical, and thermoelectric properties of nine ternary chalcogenides, NaAX$_{2}$,…