相关论文: Lithiation of Tin Oxide: A Computational Study
We have developed a wedge-loaded double-cantilever beam adhesion measurement set-up for thin films deposited on glass by sputtering. The test is described in details. Results on the Glass/sublayer/Ag/ZnO multilayer provide evidence that…
The lithium plateau observed in halo stars has long appeared as a paradox in the general context of the lithium abundance behavior in stellar outer layers. First, the plateau is flat, second, the lithium abundance dispersion is extremely…
While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…
Prelithiation as a facile and effective method to compensate the lithium inventory loss in the initial cycle has progressed considerably both on anode and cathode sides. However, much less research has been devoted to the prelithiation…
The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in…
We present a first-principles many-body analysis of multi-orbital lattice susceptibilities in the metallic phase of the quasi-twodimensional compound LiVS$_2$. We base this on advanced correlated electronic structure methods for the…
Layered oxides have been intensively studied due to their high designability for various electronic functions. Here we synthesize a new oxide as epitaxial thin film form by pulsed laser deposition. Film characterizations including…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
The ion-ion interactions become exponentially screened for ions confined in ultranarrow metallic pores. To study the phase behaviour of an assembly of such ions, called a superionic liquid, we develop a statistical theory formulated on…
X-ray photoelectron spectroscopy and diffraction (XPS, XPD) and scanning tunneling microscopy (STM) have been used for study of NbOx-structures on the Nb(110) surface. It is shown that niobium atoms are ordered to form a two-dimensional…
Detailed understanding of solid-solid interface structure-function relations is critical for the improvement and wide deployment of all solid-state batteries. The interfaces between lithium phosphorous oxynitride ("LiPON") solid electrolyte…
We have investigated the growth of BaTiO3 thin films deposited on pure and 1% Nb-doped SrTiO3(001) single crystals using atomic oxygen assisted molecular beam epitaxy (AO-MBE) and dedicated Ba and Ti Knudsen cells. Thicknesses up to 30 nm…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Understanding microscopic properties of LiNiO$_2$, a Li-ion battery cathode material with extraordinarily high reversible capacity, has remained a challenge for decades. Based on extensive electronic structure calculations, which reveal a…
A detailed reexamination of the (110) surface structure of rutile TiO2 has been carried out using first-principles total-energy methods. This investigation is in response to a recent high-precision LEED-IV measurement revealing certain…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
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…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
This study examines the distribution and evolution of lithium in both anode and cathode materials of commercial lithium-ion coin cells subjected to high C-rate cycling, providing insights into the mechanisms of lithium loss, trapping, and…
Atomistic simulations are used to study linear complexion formation at dislocations in a body-centered cubic Fe-Ni alloy. Driven by Ni segregation, precipitation of the metastable B2-FeNi and stable L10-FeNi phases occurs along the…