Structural, magnetic, multiferroic and electronic properties of Sr2ZrMnO6 double perovskite

Abstract We report structural analysis, magnetic ordering, ferroelectric behavior and electronic structure of Sr 2 ZrMnO 6 complex perovskite. Samples were produced by the solid state reaction recipe. Crystallographic analysis was performed by Rietveld refinement of experimental X-ray diffraction patterns. Results show that this material crystallizes in a cubic perovskite structure which corresponds to the space group Fm-3m. From measurements of susceptibility as a function of temperature, we determine the occurrence of magnetic ordering for a critical temperature of 53.2 K. From the fitting with the Molecular Field Theory of Ferrimagnetism we establish that the ordering corresponds to a paramagnetic–ferrimagnetic transition. We obtained an effective magnetic moment of 3.3 μ B . A ferromagnetic–hysteretic behavior was observed in results of magnetization as a function of applied field at T  = 4.0 K. The curve of polarization as a function of applied voltage evidences a ferroelectric character. From the saturation polarization values we determined the dielectric permittivity to be 330. Calculations of density of states and band structure for this manganite-like material were carried out by means of the Density Functional Theory implemented in the Quantum EXPRESSO code, for both spin up and down orientations. Results of total and partial density of states reveal the semiconductor character of this material with effective magnetic moment of 2.84 μ B .