General study on the crystal, electronic and band structures, the morphological characterization, and the magnetic properties of the Sr{sub 2}DyRuO{sub 6} complex perovskite

Journal Article · Thu Jan 15 00:00:00 EST 2015 · Materials Characterization

DOI:https://doi.org/10.1016/J.MATCHAR.2014.11.021· OSTI ID:22476012

Triana, C. A.; Landínez Téllez, D. A.

A comprehensive investigation of the general properties of the Sr{sub 2}DyRuO{sub 6} complex perovskite was undertaken. Crystal structure characterization performed by X-ray diffraction measurements and Rietveld analysis allowed establishing that the material crystallizes in a distorted monoclinic perovskite-like structure belonging to the P2{sub 1}/n (#14) space group, with alternating distribution of Dy{sup 3} {sup +} (2c: 0, 0.5, 0) and Ru{sup 5} {sup +} (2d: 0.5, 0, 0). Because of the mismatch in the ionic radii, the DyO{sub 6} and RuO{sub 6} octahedra are forced to tilt around the cubic directions so as to optimize the Sr–O inter-atomic bond lengths. Morphological characterization carried out by scanning electron microscopy indicated a particle size D = 37.17 nm and an activation energy Q = 109.8 kJ/mol. Semi-quantitative compositional study, performed through energy-dispersive X-ray experiments, corroborated that the pure phase of the Sr{sub 2}DyRuO{sub 6} was correctly obtained. Magnetic properties determined from the fit of the Curie–Weiss law to the curves of magnetic susceptibility as a function of temperature showed that Sr{sub 2}DyRuO{sub 6} exhibits an antiferromagnetic-like behavior at low temperatures as a consequence of a magnetic transition at T = 38 K. Data collected with respect to the field dependence of the magnetization showed the existence of a weak ferromagnetic moment relationship with antiferromagnetic-like behavior. Density functional theory allowed establishing the optimum electronic structure for Sr{sub 2}DyRuO{sub 6}, and the study of the density of states showed that Dy{sup 3} {sup +} and Ru{sup 5} {sup +} are responsible for the magnetic character of the compound, with the prediction that at T = 0 K it behaves as a half-metallic material. The spin magnetic moment of the cell is close to 16 μ{sub B}, and the integer number of Bohr magneton is a signature of half-metallic character. Evolution of crystal structure at high temperature revealed that Sr{sub 2}DyRuO{sub 6} does not undergo any structural phase transitions, since the Bragg reflections [hkl] do not undergo changes, and the structure is preserved. - Highlights: • General properties of the Sr{sub 2}DyRuO{sub 6} complex perovskite are widely discussed. • Structural description of octahedral distortions from X-ray diffraction analysis is performed. • Morphological and compositional characteristics are related with the physical properties reported. • Antiferromagnetic response is discussed form experimental results. • Theoretical calculations reveal the possible half-metallic character of material.

• OSTI ID: 22476012
• Journal Information: Materials Characterization, Vol. 99; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1044-5803
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIFERROMAGNETISM
BRAGG REFLECTION
CRYSTALS
DENSITY FUNCTIONAL METHOD
DYSPROSIUM COMPOUNDS
ELECTRONIC STRUCTURE
FORECASTING
MAGNETIC MOMENTS
MAGNETIC SUSCEPTIBILITY
MAGNETIZATION
MONOCLINIC LATTICES
OXYGEN COMPOUNDS
PEROVSKITE
PHASE TRANSFORMATIONS
RUTHENIUM COMPOUNDS
SCANNING ELECTRON MICROSCOPY
SPACE GROUPS
STRONTIUM COMPOUNDS
TEMPERATURE DEPENDENCE
X-RAY DIFFRACTION