COMPARATIVE DFT ANALYSIS OF ELECTRONIC CORRELATIONS IN CACU₃FE₄O₁₂ AND SRCU₃FE₄O₁₂ PEROVSKITES: A QUANTUM MECHANICAL STUDY

Abstract

Quadruple perovskite oxides have attracted considerable attention owing to their intriguing electronic, magnetic, and catalytic properties. They are the focus of much interest due to their interesting electronic, magnetic and catalytic properties. The structural, chemical bonding and electronic structures of CaCu3Fe4O12 (CCFO) and SrCu3Fe4O12 (SCFO) have been investigated by using the density functional theory (DFT) method in the full-potential linearized augmented plane wave (FP-LAPW) approach using WIEN2k package. The generalized gradient approximation (GGA-PBEsol) was used for structural optimization in this work, and the modified Becke–Johnson (mBJ) potential was used to calculate the electronic properties. The optimized lattice parameters were known to be good agreement to the available experimental data, which proved the reliability of the computational approach. Using the electron charge density analysis, it was found that Fe–3d, Cu–3d and O–2p orbitals exhibit mixed ionic–covalent bonding nature due to strong hybridization. The calculated density of states in both compounds had shown significant electronic states crossing the Fermi level, implying metallic behavior in both compounds. In addition, spin-polarized calculations indicated significant contributions from Fe–3d and Cu–3d orbitals around the Fermi energy, indicating strong magnetic interactions. The results give useful insight into the structural stability and into the electronic properties of these quadruple perovskites of the iron-based type, and show their potential as spintronic and catalytic technologies.