Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1-xAxO3 (A = Fe or Cr, x=0.125 and 0.25)

Herein, a first-principles study on the structural, electronic, optical and magnetic properties of SrCo1-xAxO3 (A=Fe or Cr, x=0.125 and 0.25) was conducted. For all calculations, ultrasoft pseudo-potentials plane wave (USPPW) and the generalized gradient approximation (GGA) with the default exchange-correlation parameterization of Perdew-Burke-Ernzerhof (PBE) were employed and with Hubbard correction. The crystal structures of SrCo0.875A0.125O3 and SrCo0.75A0.25O3 (A=Fe or Cr) are determined as a supercell of 2x2x2 cell cubic perovskite structure (Pm-3m) with symmetry space group No. 221. No energy gap was observed at the Fermi level for both SrCo0.875Cr0.125O3 and SrCo0.75Cr0.25O3 compounds, indicating their metallic properties. The magnetic moment calculations showed that the doping of Fe into SrCoO3 resulted in a higher net magnetic moment and all materials studied here was ferromagnetic ground states. Dielectric functions indicate the metallic conductivity for all materials studied here. The different values of the real part for materials present that this material has a Drude-like dielectric function behavior.