Publications by authors named "Kofi Nketia Ackaah-Gyasi"
Article Synopsis
- The paper combines density functional theory (DFT) and experimental methods to study the properties of undoped and Er-doped lithium tantalate (LiTaO:Er) as fluorescent probes.
- DFT calculations include electronic and optical properties, with specific attention to the effects of Er doping at 4.167 mol. %, using both generalized gradient approximation and hybrid functional methods for accuracy.
- Experimental techniques like X-ray diffraction, Scanning Electron Microscopy, and photoluminescence confirm the synthesis and properties of LiTaO:Er nanoparticles, highlighting strong emissions in visible and near-infrared areas, closely aligning with theoretical predictions.
The computational data presented in this paper refer to the research article "Optical properties and simulated x-ray near edge spectra for YOS and Er doped YOS". We present the data used to calculate the structural, electronic, and optical properties of the YOS and its Er doped counterparts at various concentrations using density functional theory (DFT) and simulated X-ray near edge (XANES) spectra. We report electronic information from DFT and DFT+U generated from the Vienna Ab initio Simulation Package (VASP) using PAW pseudopotentials.
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