Ab-initio studies of the structural, electronic, optical and magnetic properties of DyMg intermetallic compound

Abstract

Abstract Structural, electronic, optical and magnetic properties of DyMg intermetallic compound are calculated by using the full potential linearized augmented plane wave (FP-LAPW) method employing density functional theory (DFT). The obtained optimized equilibrium lattice constant in stable structure of DyMg (B2 phase) with spin polarized calculations is 7.107 Bohr and that without spin polarized calculations is 7.115 Bohr. The electronic band structure and density of states plots show metallic character of DyMg. The energy-dependent components of dielectric function, refractive index, extinction coefficient, absorption spectra, optical conductivity, energy loss spectra and reflectivity are reported in the energy range 0–20 eV. In DyMg maximum absorption is observed in the range 4–11 eV. The highest optical conductivity peak is observed near 0.78 eV (1589.5409 nm) and maximum energy loss occurs at 11.90 eV which corresponds to ~2.8 Hz in ultraviolet region. The obtained total magnetic moment shows that its value decreases with the increase in lattice parameter.