Related papers: Lithiation of Tin Oxide: A Computational Study
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
The aim of the present work is to introduce a thermodynamic model to describe the growth of an oxide layer on a metallic substrate. More precisely, this paper offers a study of oxygen dissolution into a solid, and its consequences on the…
We propose a family of layered quantum spin-orbital models as a platform to study fractionalization, unconventional forms of symmetry-breaking order, and their possible coexistence. The models are built by stacking $N$ layers of a…
The electronic structure of LiNiO$_2$, a promising Li-ion battery cathode material, has remained a challenge to understand due to its highly covalent yet correlated nature. Here we elucidate the electronic structure in LiNiO$_2$ and the…
Lithium is predicted, and observed, to be depleted in contracting, low-mass pre main sequence (PMS) stars. Yet these stars reach the zero age main sequence (ZAMS) with a spread in lithium abundance at a given effective temperature that is…
In this work we study the optical properties, by means of the transfer matrix method, of one-dimensional photonic crystals in which layers of silica nanoparticles are alternated with layers of indium tin oxide nanoparticle (ITO) / titania…
Atomically engineered oxide multilayers and superlattices display unique properties responsive to the electronic and atomic structures of the interfaces. We have followed the growth of ferroelectric BaTiO3 on SrRuO3 electrode with in situ…
Cubic spinel Li$_{\rm 1+x}$Ti$_2$O$_4$ is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithiation and delithiation, thereby ensuring favorable…
In this work the mechanism of Li insertion/intercalation in the anode materials InSb and Cu$_2$Sb is investigated by means of the first principles total energy calculations. The total charge densities for the lithiated products of the two…
Nanocomposite thin films of Zinc Oxide and Silicon were grown by co-evaporating powdered ZnO and Si. This resulted in nanocrystallites of ZnO being embedded in Silicon. The mismatch in crystal structures of constituent materials result in…
We investigate domain formation and local morphology of thin films of $\alpha$-sexithiophene ($\alpha$-6T) on Au(100) beyond monolayer coverage by combining high resolution scanning tunneling microscopy (STM) experiments with electronic…
We report on a systematic study of the growth of epitaxial TiO2 films deposited by pulsed laser deposition on Ti-terminated (001) SrTiO3 single crystals. By using in-situ reflection high energy electron diffraction, low energy electron…
We report on atomic-scale visualization of the structure of infinite-layer cuprate SrCuO2 thin films grown on Nb-doped SrTiO3 substrates by molecular beam epitaxy. In-situ scanning tunneling microscopy study reveals stoichiometric copper…
We report the exfoliation of layered Na2Ti3O7, a promising anode material for Na-ion batteries, and restacking using HNO3 and NaOH to form H-Ti3O7 and Na(x)-Ti3O7 compositions, respectively. The materials were characterised by a range of…
Many metallic transition-metal oxides turn insulating when grown as films that are only a few unit-cells thick. The microscopic origins of these thickness induced metal-to-insulator transitions however remain under dispute. Here, we…
In-depth understanding of the retarded oxidation phenomenon observed during the oxidation of silicon nanostructures is proposed. The wet thermal oxidation of various silicon nanostructures such as nanobeams, concave/convex nanorings and…
We analyze the basic structural units of simple reconstructions of the (111) surface of SrTiO3 using density functional calculations. The prime focus is to answer three questions: what is the most appropriate functional to use; how accurate…
The evolution from superconducting LiTi2O4-delta to insulating Li4Ti5O12 thin films has been studied by precisely adjusting the oxygen pressure during the sample fabrication process. In the superconducting LiTi2O4-delta films, with the…
Sub-wavelength laser induced periodic surface structures (LIPSS-Sticks) created by ultrashort pulsed laser irradiation on the surface of titanium are used for the first time to template the electrochemical growth of titanium dioxide…
Most theoretical investigations about titanium oxide clusters focus on (TiO$_2$)$_n$. However, many Ti$_n$O$_m$ clusters with $m\neq 2n$ are produced experimentally. In this work, first-principles calculations are performed to probe the…