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Title: 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

Abstract

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 themore » 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.« less

Authors:
;
Publication Date:
OSTI Identifier:
22476012
Resource Type:
Journal Article
Journal Name:
Materials Characterization
Additional Journal Information:
Journal Volume: 99; Other Information: Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1044-5803
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Triana, C. A., Landínez Téllez, D. A., and Roa-Rojas, J., E-mail: jroar@unal.edu.co. 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. United States: N. p., 2015. Web. doi:10.1016/J.MATCHAR.2014.11.021.
Triana, C. A., Landínez Téllez, D. A., & Roa-Rojas, J., E-mail: jroar@unal.edu.co. 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. United States. https://doi.org/10.1016/J.MATCHAR.2014.11.021
Triana, C. A., Landínez Téllez, D. A., and Roa-Rojas, J., E-mail: jroar@unal.edu.co. 2015. "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". United States. https://doi.org/10.1016/J.MATCHAR.2014.11.021.
@article{osti_22476012,
title = {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},
author = {Triana, C. A. and Landínez Téllez, D. A. and Roa-Rojas, J., E-mail: jroar@unal.edu.co},
abstractNote = {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.},
doi = {10.1016/J.MATCHAR.2014.11.021},
url = {https://www.osti.gov/biblio/22476012}, journal = {Materials Characterization},
issn = {1044-5803},
number = ,
volume = 99,
place = {United States},
year = {Thu Jan 15 00:00:00 EST 2015},
month = {Thu Jan 15 00:00:00 EST 2015}
}