Rietveld refinement, cluster modelling, growth mechanism and photoluminescence properties of CaWO 4: Eu 3+ microcrystals
CaWO4: Eu3+ microcrystals (with 0, 1, 2 and 4 mol% Eu3+) were synthesized by a co-
precipitation (CP) method and grown in a microwave-assisted hydrothermal (MAH) system …
precipitation (CP) method and grown in a microwave-assisted hydrothermal (MAH) system …
Structure of molten titanium dioxide
The x-ray structure factor of molten TiO 2 has been measured, enabled by the use of
aerodynamic levitation and laser beam heating, to a temperature of T= 2250 (30) K. The Ti-O …
aerodynamic levitation and laser beam heating, to a temperature of T= 2250 (30) K. The Ti-O …
The structural and electronic properties of reduced amorphous titania
Crystalline titania has been extensively studied using experimental and theoretical tools.
Amorphous titania, however, has received less attention in the literature, despite its …
Amorphous titania, however, has received less attention in the literature, despite its …
Unravelling local environments in mixed TiO2–SiO2 thin films by XPS and ab initio calculations
Abstract Mixed Ti x Si 1− x O 2 oxide can exhibit a partial phase separation of the TiO 2 and
SiO 2 phases at the atomic level. The quantification of TiO 2–SiO 2 mixing in the amorphous …
SiO 2 phases at the atomic level. The quantification of TiO 2–SiO 2 mixing in the amorphous …
Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk
Nanostructured titanosilicate materials based upon interfacing nano-TiO2 with nano-SiO2
have drawn much attention due to their huge potential for applications in a diverse range of …
have drawn much attention due to their huge potential for applications in a diverse range of …
Development of structural descriptors to predict dissolution rate of volcanic glasses: Molecular dynamic simulations
Establishing the composition–structure–property relationships for amorphous materials is
critical for many important natural and engineering processes, including the dissolution of …
critical for many important natural and engineering processes, including the dissolution of …
Band alignment at InP/TiO2 interfaces from density-functional theory
IAR Alvarado, C Dreßler… - Journal of Physics …, 2024 - iopscience.iop.org
The natural band alignments between indium phosphide and the main dioxides of titanium,
ie rutile, anatase, and brookite as well as amorphous titania are calculated from the branch …
ie rutile, anatase, and brookite as well as amorphous titania are calculated from the branch …
Multiscale computational simulation of amorphous silicates' structural, dielectric, and vibrational spectroscopic properties
Silicates are among the most abundant and important inorganic materials, not only in the
Earth's crust, but also in the interstellar medium in the form of micro/nanoparticles or …
Earth's crust, but also in the interstellar medium in the form of micro/nanoparticles or …
Optical properties of solid solutions
In this work, we use density functional theory to predict the optical properties of Ti x Si 1− x O
2 solid solutions. The special quasirandom structure method and the simulated annealing …
2 solid solutions. The special quasirandom structure method and the simulated annealing …
Insight into microstructure and dynamics of network forming liquid from the analysis based on shell–core particles
Large models of silica melt have been produced at 3500 K and pressures of 0, 5, 10, 15, 20,
25, 30 and 45 GPa by molecular dynamics simulation. New topological analysis is …
25, 30 and 45 GPa by molecular dynamics simulation. New topological analysis is …