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*versão impressa* ISSN 0012-7353

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LANDINEZ-TELLEZ, DAVID et al. STRUCTURAL, MAGNETIC, MULTIFERROIC, AND ELECTRONIC PROPERTIES OF SR_{2}TIMNO_{6} DOUBLE PEROVSKITE.* Dyna rev.fac.nac.minas* [online]. 2012, vol.79, n.171, pp.111-115.
ISSN 0012-7353.

We report structural analysis, magnetic ordering, ferroelectric behavior, and the electronic structure of SR_{2}TIMNO_{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 perovskite tetragonal structure which corresponds to the space group I4/mmm. We obtain a matching of 99% between structural properties predicted by the density functional theory and structural ordering, found from the Rietveld refinement method. From field cooling measurements of susceptibility as a function of temperature, we determine the occurrence of a magnetic ordering for a critical temperature of 44.8 K. From a fitting with the molecular field theory of ferrimagnetism, we establish that the ordering corresponds to a paramagnetic-ferrimagnetic transition, which is corroborated by the behavior of the inverse of susceptibility as a function of temperature. The Curie constant allowed for us to obtain an effective magnetic moment of 3.5 mB. The result of magnetization as a function of the applied field, measured at T = 40 K, shows a ferromagnetic-hysteretic behavior. The curve of polarization as a function of applied voltage evidences a ferroelectric character. It is shown experimentally that below 44.8 K this perovskite material evidences a multiferroic feature. Ab initio calculations of density of states and band structure for this manganite-like material were carried out by means of the density functional theory (DFT) and the linearized augmented plane waves method for both spin orientations. For calculations, the exchange and correlation potentials were included through the local density LDA+U approximation. The density of states study was carried out considering both up and down spin polarizations by the generalized gradient approximation (GGA). Results of total and partial density of states reveal the insulator character of this material with an effective magnetic moment of 3.3 mB.

**Palavras-chave
:
**complex perovskite; magnetic properties; electronic structure.