Oxygen Nonstoichiometry as a Source of Ferromagnetism in GdCoO3: First-Principle Investigation
H.Bouchama,N.Benayad,M.Djermouni,S.Kacimi,A.Zaoui
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 Co3+, tetrahedral HS Co2+ and octahedral IS Co3+. From the spin magnetic moment and partial density of state investigation, we have predicted an induced long-range ferromagnetic ordering in nonstoichiometric GdCoO3−δ.