Oxygen Nonstoichiometry as a Source of Ferromagnetism in GdCoO3: First-Principle Investigation

Abstract

By using the density functional theory, we have studied the electronic structure and magnetism of the oxygen vacancy defect in GdCoO3 perovskite compound. We have carried out a magnetic stability calculation; between many possible magnetic configurations, the ferromagnetic ordering was predicted in both gadolinium and cobalt sublattices. We have demonstrated that the oxygen vacancy defect causes a ferromagnetic order via a mixture of octahedral HS Co[Formula: see text], tetrahedral HS Co[Formula: see text] and octahedral IS Co[Formula: see text]. From the spin magnetic moment and partial density of state investigation, we have predicted an induced long-range ferromagnetic ordering in nonstoichiometric GdCoO[Formula: see text].