Investigations of the structural, electronic, magnetic, and optical properties of RbSrX (X = C, Si or Ge) by density functional theory

Abstract

The electronic, structural, magnetic, and optical properties of RbSrX (X = C, Si or Ge) are performed by using the full-potential linearized augmented plane wave (FP-LAPW) method and generalized gradient approximation (GGA) within Density functional theory (DFT). The electronic band structures and Density of states show metallic nature for electrons spin-down, while for spin-up, these compounds have a gap of 2.01, 1.95, and 1.50 eV, respectively, which show a half-metallic ferromagnetic behavior in the magnetic moment of 1μβ. The structural parameters show that the band gap decreases as we move from up to down in the IV-A group. The s, p, and d states have been controlled by electronic properties for RbSrX (X = C, Si or Ge). Optical parameters, such as reflectivity, dielectric function, optical conductivity, absorption coefficient, loss function, and refractive index, have also been calculated and presented.