Mechanical and magneto-electronic properties of europium lanthanide-based cubic perovskites EuYO3 (Y=Cr, Mn, Fe): An ab initio study

Abstract

Computational calculations using density functional theory (DFT) were performed for the first time using the full potential linearized augmented plane wave plus local orbital method (FP-LAPW + LO) to determine the structural, elastic, electronic and magnetic properties of europium-based cubic perovskites EuYO3 (Y=Cr, Mn, Fe). The exchange correlation potentials of GGA along with some analytical methods were adopted for the computation of structural and elastic properties. Moreover, the GGA + U formalism was also added for obtaining more precise electronic and magnetic properties, particularly to address the Eu-4f and Y-3d orientations in the spin-polarized double cell symmetry. The observed lattice parameters of these compounds are consistent with experiment. The observed bulk moduli predict that EuCrO3 is harder and less compressible than EuMnO3 and EuFeO3. The calculated tolerance factors of these compounds are within the cubic symmetry range. Our computed critical radius of EuCrO3 shows that EuCrO3 has a larger migration energy. Based on their elastic properties, these compounds are ductile in nature. We also computed the thermal properties of these compounds. The band structures and density of states show that these compounds are metallic in character. The lowest ground state energy and magnetic moments of these compounds expose their ferromagnetic nature. The metallic nature and strong ferromagnetism of these compounds make them promising applicants for application in spintronic.