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

Triana, Carlos A.; Téllez, D.A. Landı́nez; Roa-Rojas, J.

doi:10.1016/j.matchar.2014.11.021

Cited by 18 publications

(8 citation statements)

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“…The tolerance factor calculated from the experimental data is τ=0.9232, which is in accordance with expected regime values for the cubic perovskite structures (Triana, et al, 2015). From the refinement analysis, the octahedral distribution in the structure of the Sr 2 HoNbO 6 material was constructed as shown in Figure 1b where the structure of the SHNO double perovskite constructed from the data of Rietveld refinement is shown.…”

Section: Resultssupporting

confidence: 75%

Thermodynamic properties, electronic and crystallographic structure, and magnetic response of the Sr2HoNbO6 material

Toro

Polo

Hernández

et al. 2018

Rev. Acad. Colomb. Cienc. Ex. Fis. Nat.

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En el presente trabajo se utilizó el código Wien2k, en el marco de la teoría del funcional de la densidad de Kohn-Sham, aplicando el método de ondas planas aumentadas y linealizadas (full-potential linearized augmented plane wave, FP- LAPW) y adoptando la aproximación de gradiente generalizado (GGA) de Perdew, Burke y Ernzerhof para la energía de intercambio y correlación, así como la aproximación de densidad local (local density approximation, LDA) para el cálculo de la densidad de estados y la estructura de bandas de la perovskita doble Sr2HoNbO6. Para los cálculos se consideró el grupo Fmm (#225), experimentalmente obtenido a partir de mediciones de difracción de rayos X y del método de refinamiento de Rietveld. El parámetro de red experimental fue de 8.018 Å, el cual concuerda en un 99,2 % con las predicciones teóricas efectuadas a partir de la minimización de la energía mediante la ecuación de estado de Murnaghan. A partir de mediciones de susceptibilidad magnética en función de la temperatura y del ajuste con la ley de Curie, se obtuvo el valor del momento magnético efectivo 10,01 μB. Este valor es muy cercano del esperado teóricamente a partir de las reglas de Hund (10,60 μB). La brecha de energía determinada entre las bandas de valencia y de conducción fue de 3,3 eV, lo que revela el carácter aislante de la perovskita compleja Sr2HoNbO6 para la configuración de espín hacia arriba, en tanto que se observó el carácter semiconductor para la polarización de espín hacia abajo, con una brecha de energía de 0,77 eV. Las propiedades termodinámicas se calcularon a partir de la ecuación de estado usando el modelo cuasi-armónico de Debye. Un comportamiento del calor específico, con CV≈CP, se encontró a temperaturas inferiores a T = 500 K, con valores del límite de Dulong-Petit que doblaban los que se han reportado para materiales del tipo de la perovskita. © 2018. Acad. Colomb. Cienc. Ex. Fis. Nat.

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Section: Resultssupporting

confidence: 75%

Thermodynamic properties, electronic and crystallographic structure, and magnetic response of the Sr2HoNbO6 material

Toro

Polo

Hernández

et al. 2018

Rev. Acad. Colomb. Cienc. Ex. Fis. Nat.

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“…In the case of the double cubic perovskite with formula A2BB'O6, when all the atoms are located in the ideal position, the intensity of the peaks, particularly of (111), is proportional to the difference in the scattering power of the atoms B and B' [24]. If the cations B and B 'were located randomly in the structure, the peaks (111), (311), (331), (511) and (531) would have zero intensity, that is, they would not appear in the diffractogram.…”

Section: Resultsmentioning

confidence: 99%

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Deluque-Toro

Gil-Rebaza²,

Hernández³

et al. 2020

revuin

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Perovskite-like materials which include magnetic elements have relevance due to the technological perspectives in the spintronics industry. In this work, the magnetic, structural and electronic properties of the Ba2CoMoO6double perovskite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method within the framework of the Density Functional Theory with exchange and correlation effects in the Generalized Gradient and Local Density approximations, including spin polarization. From the minimization of energy as a function of volume using the Murnaghan’s state equation the equilibrium lattice parameter and cohesive properties of this compound were obtained. The study of the electronic structure was based in the analysis of the electronic density of states, and the band structure, showing that this compoundevidences a conductive character for a spin channel and insulation for the other, and presents an integer value for the effective magnetic moment (3.0 μB), which allows it to be classified as a half-metallic material. The effects of pressure and temperature on thermophysical properties such as specific heat, Debye temperature, coefficient of thermal expansion and the Grüneisen parameter were calculated and analyzed from the state equation of the system. The obtained results reveal that, in the low temperature regime, the specific heat at constant volume and pressure presents an analogous behavior to each other, with a tendency to the limit of Dulong-Petit typical of the structures of cubic perovskite type, showing a value of 246.3 J/mol.Kat constant volumeand slightly higher values at constant pressure. The dependence of the coefficient of thermal expansion, the temperature of Debye and the Grüneisen parameter with the increase in temperature is discussed in relation to other perovskite-like materials.

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“…En otras palabras, el sistema de inclinación de Glazer sugiere la aparición de un tamaño de celda relativo a una celda unitaria de tipo cúbico con parámetro de red a p , de tal manera que los parámetros en términos de a p están dados por a=c=√2a p y b=2a p . Con el fin de describir adecuadamente la estructura cristalográfica, se usa el concepto de las posiciones de Wyckoff, las cuales se presentan también en la tabla 2 [18].…”

Section: Resultados Y Discusiónunclassified

Análisis cristalográfico, morfológico, eléctrico, óptico y magnético del nuevo material Dy2BiFeO6

et al. 2018

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We report structural analysis, surface morphology, magnetic ordering, dielectric response, optical feature and the electronic structure of the Dy2BiFeO6 novel complex perovskite. The samples were produced by the standard 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 with orthorhombic structure, which corresponds to the Pnma (#62) space group. From the Curie-Weiss fitting on the curve of susceptibility as a function of temperature we establish that the ordering corresponds to a paramagnetic-antiferromagnetic transition, with a Weiss temperature q=-18,5 K, which is compatible with the behavior of the inverse of susceptibility as a function of temperature, and a Néel temperatura TN=50,8 K. The Curie constant allowed for us to obtain an effective magnetic moment of 15,7 mB. The result of magnetization as a function of the applied field, measured at T=50 K, shows a magnetic hysteresis behavior that corroborate the magnetic ordering present for this temperature value. Measurements of the dielectric constant as a function of applied frequencies at room temperature give as a result a high relative dielectric constant (e=780). The reflectance curve as a function of the wavelength reveals the typical behavior of a double perovskite-like material and permits to obtain the energy gap 2,74 eV, which is characteristic of a semiconductor material.

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

Cited by 18 publications

References 68 publications

Thermodynamic properties, electronic and crystallographic structure, and magnetic response of the Sr2HoNbO6 material

Thermodynamic properties, electronic and crystallographic structure, and magnetic response of the Sr2HoNbO6 material

Half-metallic electronic feature and thermophysicalproperties of the Ba2CoMoO6perovskite-like cobalt molybdate

Análisis cristalográfico, morfológico, eléctrico, óptico y magnético del nuevo material Dy2BiFeO6

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