Dataset for electronic and optical properties of Y2O2S and Er dopped Y2O2S calculated using density functional theory and simulated x-ray near edge spectra

Abstract

The computational data presented in this paper refer to the research article “Optical properties and simulated x-ray near edge spectra for Y2O2S and Er doped Y2O2S”. We present the data used to calculate the structural, electronic, and optical properties of the Y2O2S and its Er+3 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. We also report VASP calculated optical properties for the host Y2O2S using the independent particle approximation (IPA), the random phase approximation (RPA), the many-body GW0 approximation, and the Bethe-Salpeter equation (BSE) approximation, under the 10-atom unit cell. The IPA calculations are repeated using the 80-atom unit cell for both the host Y2O2S and the Y2O2S:Er+3 counterparts. The optical properties data include the frequency-dependent real and imaginary parts of the dielectric function, the absorption and extinction coefficients, the refractive index, and the reflectivity. FEFF10 XANES calculations are performed on the Y K-, L1-, L2-, and L3-edges, as well as on the Er M5-edge.

Keywords

• DFT
• IPA
• RPA
• XANES
• GW
• BSE