Structural, thermal, elastic, electronic and magnetic properties of cubic lanthanide based perovskites type oxides PrXO3 (X = V, Cr, Mn, Fe): insights from ab initio study

Abstract

Different properties such as the structural, elastic, thermal, electronic, magnetic as well as the Curie temperature and the formation energy of the cubic perovskites PrXO3 compounds (X = V, Cr, Mn, and Fe) are studied by using the density functional theory based on the full-potential linearized augmented plane wave with local orbitals method with the generalized gradient approximation (GGA) for the exchange correlation potential as applied in WIEN2k code. The GGA + U approximation is also used to treat the f-states of Pr atoms and d-states of X atoms. We have also applied the analytical techniques for the structural parameters. The calculated structural parameters by both methods are in good agreement with experimental results. The calculated critical radii of the compounds exhibit ion conductivity as well as oxygen migration. The PrVO3, PrCrO3 and PrFeO3 compounds have a ductile nature, while PrMnO3 is brittle. The calculated electronic properties reveal the metallic nature for the studied compounds. Double cell optimizations, density of states as well as magnetic moment confirm that these compounds are ferromagnetic metals. The negative value of formation energy confirms the stability of these compounds. Large and small values of Curie temperature in these compounds show strong and weak interaction among the magnetic atoms, respectively.