Dec 1, 2022 · In this paper, we demonstrate that the low Cu doping concentration modifies electronic properties of TiO 2 through experimental and computational studies (Density …

Feb 5, 2023 · In this work, first-principles density functional theory (DFT) calculations are used to study the structural, electronic, and optical properties of pristine and Cu-doped TiO (112) …

Feb 1, 2022 · The goal of this study is to investigate the effects of copper and aluminum atom doping on the microstructure, composition, optical, and photocatalytic characteristics of …

Sep 21, 2018 · We performed the electronic structure calculations of Cu-doped TiO2 nanotubes by using density functional theory aided by the Hubbard correction (DFT + U).

Density functional theory (DFT) studies emphasize the introduction of Cu+ and Cu2+ ions by replacing Ti4+ ions in the TiO2 lattice, creating oxygen vacancies. These further promoted the …

The ferromagnetism of the Cu doped TiO2 is calculated by DFT and shows that the magnitude of the induced magnetic moment is dependent to the distance of Cu atoms and the oxygen …

Feb 22, 2024 · Density function theory (DFT) has proven itself to be a very suitable computational method for accurate prediction of the doped TiO 2 properties, including crystal, electronic …

Jul 2, 2021 · The local structural, electronic, optical, and electron paramagnetic resonance (EPR) properties are uniformly studied for Cu 2+ -doped rutile (TiO 2) crystals by using the density …

We report a theoretical investigation of the influence of Cu doping into TiO 2 with various concentrations on crystal structure, stability, electronic structures and optical absorption …

Jun 2, 2023 · In this paper, the samples with different doping ratio were prepared to verify the magnetism of doped TiO 2, and then the geometry of copper-doped Ti16O32 supercell system …