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

Abstract

Herein, a first-principles study on the structural, electronic, optical and magnetic properties of SrCo[Formula: see text]AxO3 ([Formula: see text] or Cr, [Formula: see text] 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 SrCo[Formula: see text]A[Formula: see text]O3 and SrCo[Formula: see text]A[Formula: see text]O3 ([Formula: see text] or Cr) are determined as a supercell of [Formula: see text] cell cubic perovskite structure (Pm-3m) with symmetry space group No. 221. No energy gap was observed at the Fermi level for both SrCo[Formula: see text]Cr[Formula: see text]O3 and SrCo[Formula: see text]Cr[Formula: see text]O3 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.