Giant permittivity and low dielectric loss of Fe doped BaTiO3 ceramics: Experimental and first-principles calculations

Abstract

Fe doped BaTiO3 ceramics with giant permittivity and low dielectric loss were synthesized in N2/H2 atmosphere started with BaTiO3 powders and iron powders. XRD analysis exhibited the tetragonal-pseudocubic phase transition when the Fe content is 3mol%. XPS spectra confirmed the iron oxides with mixed-valence structure of Fe2+/Fe3+, while Ti-ions maintain Ti4+3d0 states without any oxidization-reduction. For the case of ceramics with 5mol% Fe, the dielectric constant was 66,650 at 1000Hz at room temperature, 19 times higher than that of pure BaTiO3 ceramics, while the dielectric loss tangent was 0.13. Comparison with other giant-permittivity materials demonstrated the superior potential of present ceramics. First-principles calculations investigated the interfacial interaction of Fe-[TiO2] interface and Fe-[BaO] interface. Giant dielectric constant was induced by the interfacial polarization between insulating ferroelectrics and semiconducting iron oxides with mixed-valence states, as well as the contribution from the generated electron hopping conduction.