A5043374696- Luminescence Properties of Advanced Materials
- Machine Learning in Materials Science
- Glass properties and applications
- Inorganic Chemistry and Materials
- Perovskite Materials and Applications
- Electronic and Structural Properties of Oxides
- Solid-state spectroscopy and crystallography
- Gas Sensing Nanomaterials and Sensors
- Luminescence and Fluorescent Materials
- Transition Metal Oxide Nanomaterials
- Boron and Carbon Nanomaterials Research
- Physics of Superconductivity and Magnetism
- Radical Photochemical Reactions
- Organic Light-Emitting Diodes Research
- Superconductivity in MgB2 and Alloys
- Mineralogy and Gemology Studies
Ruhr University Bochum
2025
Institut des Matériaux Jean Rouxel
2022-2024
Nantes Université
2022-2024
Centre National de la Recherche Scientifique
2022-2024
UCLouvain
2019
We perform a large scale search for two-dimensional (2D) superconductors, by using electron-phonon calculations with density-functional perturbation theory combined machine learning models. In total, we screened over 140 000...
This article reviews blue shortwave-excited luminescence (BSL) in natural minerals and synthetic materials. It also describes detail the emission of seven gems displaying BSL, as well three references which BSL is caused by titanate groups (TiO6): benitoite, Ti-doped sapphire spinel. Emission (under 254 nm shortwave excitation) excitation spectra are provided, fluorescence decay times measured. proposed that beryl (morganite), dumortierite, hydrozincite, pezzotaite, tourmaline (elbaite),...
Using jointly experimental results and first-principles calculations, we unambiguously assign the underlying mechanisms behind two commonly observed luminescence bands for Al2O3 material. Indeed, show that red band is associated with a Ti3+ d–d transition as expected, while blue combination of + O– → Ti4+ O2– VO•+e– VO× de-excitation processes. Thanks to our recent developments, which take into account vibrational contributions electronic transitions in solids, were able simulate spectra...
A luminescence study with ab initio calculations that allow us to determine the lowest emitting excited state of a series neutral Ir( iii ) complexes 2-phenylbenzimidazole cyclometallating ligand.
Herein, we present a methodology based on constrained density functional theory and vibrational mode computations to simulate interpret the luminescence spectra of periodic solids. A multi-dimension harmonic model is used combine electronic contributions into an overall vibrationally resolved emission spectrum. We applied it Ti-doped BaZrO3 accurately reproduce its blue unambiguously assign observed Ti3+ + O- → Ti4+ O2- charge transfer.
In this article, we unambiguously demonstrate from first-principles calculations that superoxide (O2)− and supersulfide (S2)− anions play the role of luminescence centers in chalcogen-doped potassium halides. Calculations fully account for emissions peaking at about 530 nm KCl:O, 545 KBr:O, 620 492 KCl:S, 635 508 KBr:S confirm assertions proposed very first time 1960s. Indeed, experimental emission spectra visible range are confidently reproduced via quantum using vibronic coupling...