Evaluation of the relationship between the magnetism and the optical properties in SrTiO3-δ defective systems: Experimental and theoretical studies

Abstract To explore the relationship between optical properties, oxygen vacancies and magnetism in SrTiO 3 , we prepared a series of SrTiO 3-δ (δ = 0.00, 0.125 and 0.250) samples by solid state reaction method followed by the creation of oxygen vacancies-δ. Surface composition and chemical valence state in the synthesized compounds were examined by X-ray photoelectron spectroscopy (XPS). The Fourier Transform Infrared spectroscopy (FT-IR) spectra showed that the transmission properties change with oxygen vacancies introduction. Ultraviolet–visible absorption revealed that optical properties were highly dependent on oxygen vacancies concentrations. When the magnetic field was applied, magnetization showed weak-ferromagnetism at room temperature on SrTiO 3-δ non-stoichiometric systems. Yet, it was reversed showing diamagnetism on SrTiO 3 perfect crystal. The large concentration of oxygen vacancies (δ = 0.250) reduced ferromagnetism and optical absorption, implying the possible presence of a relationship between the magnetism and the optical properties. Theoretical results showed two types of electronic contributions to magnetism, one of which emanates from localized states below the conduction band minimum, and the other comes from itinerant electrons of Ti atoms lying further away from the oxygen-vacancy. The electronic structures and magnetic properties were calculated by Full-Potential Linear Augmented Plane Wave (FP-LAPW) method within the Generalized Gradient Approximation (GGA) and the atomic relaxations introduced by the oxygen vacancies host in a fully self-consistent way. The results shed some light on the promising magneto-optical properties of the SrTiO 3-δ materials.