Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

Bonilla, Mauricio R.; Téllez, D.A. Landı́nez; Rodríguez, J. Arbey; Aguiar, J. Albino; Roa-Rojas, J.

doi:10.1016/j.jmmm.2008.02.179

Cited by 36 publications

(6 citation statements)

References 7 publications

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“…The spin polarized Full-Potential Linear Augmented Plane Wave method (SP-FP-LAPW) within the framework of the Kohn-Sham Density Functional Theory (DFT) [8] was applied by adopting the Generalized Gradient (GGA) approximation for the exchange-correlation energy by Perdew, Burke and Ernzerhof (PBE) [9], and also the Local Density (LDA) approximation with the exchange-correlation potentials of Perdew and Wang [10]. The numeric package Wien2k [11] was used to calculate self-consistently the total energy for the constituent elements and alloys.…”

Section: Ab-initio Calculationsmentioning

confidence: 99%

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Deluque-Toro

Téllez

Roa-Rojas

2018

DYNA

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Perovskite-like materials, which include magnetic elements, have relevance because their technological perspectives of applications in the spintronics industry. In this work, the magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 of the perovskite-like manganite are investigated. Calculations are carried out through the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) within the framework of the Density Functional Theory (DFT) with exchange and correlation effects in the Generalized Gradient (GGA) and Local Density (LDA) 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 (DOS), and the band structure, showing that this compound evidences an effective magnetic moment of 3.0 µB. The pressure and temperature dependence of specific heat, entropy, thermal expansion coefficient, Debye temperature and Grüneisen parameter were calculated by DFT from the state equation using the quasi-harmonic model of Debye. A specific heat behavior CV≈CP was found at temperatures below T = 400 K, with Dulong-Petit limit values, which are quite higher than those, reported for simple perovskites.Keywords: perovskite material; electronic structure; thermodynamic properties; DFT.Análisis ab-initio de las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita Ba 2 TiMnO 6 Resumen Los materiales de tipo perovskita que incluyen elementos magnéticos son relevantes debido a sus perspectivas de aplicabilidad tecnológica en la industria de la espintrónica. En este trabajo fueron investigadas las propiedades magnéticas, estructurales, electrónicas y termodinámicas de la manganita de tipo perovskita Ba2TiMnO6. Los cálculos fueron realizados a través del método del potencial de ondas planas aumentadas y linealizadas (FP-LAPW), en el marco de la Teoría del Funcional Densidad (DFT), con efectos de intercambio y correlación en las aproximaciones de gradiente generalizado (GGA) y de densidad local (LDA), incluyendo polarización de espín. A partir de la minimización de la energía en función del volumen, usando la ecuación de estado de Murnaghan se obtuvieron los parámetros de equilibrio de la red las propiedades de cohesión de este compuesto. El estudio de la estructura electrónica se basó en el análisis de la densidad de estados (DOS) y la estructura de bandas, mostrando que este compuesto evidencia un momento magnético efectivo de 3.0 µB. la dependencia con la temperatura y la presión del calor específico, la entropía, el coeficiente de expansión térmica, la temperatura de Debye y el parámetro de Grüneisen fueron calculados mediante DFT a partir de la ecuación de estado, usando el modelo cuasi-armónico de Debye. Se encontró que el calor específico CV≈CP para temperaturas por debajo de T = 400 K, con un lí...

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Section: Ab-initio Calculationsmentioning

confidence: 99%

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Deluque-Toro

Téllez

Roa-Rojas

2018

DYNA

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“…However, an important element to be taken into account has to do with the clutter of Yb and Sb cations in the structure of the double perovskite, which can not only distorted octahedra but also modify the magnetic response of the material. The integer theoretical value of the effective magnetic moment and the conductor characteristics of the band structure for the spin up states and semiconductor for the others suggest a tendency of this material to a half-metallic behavior [20].…”

Section: Figurementioning

confidence: 93%

Structural, magnetic, electric and electronic aspects of the Ba2YbSbO6 perovskite material

Bermúdez

Mendoza

Cardona

et al. 2017

Theo. NANOTECHNOLOGY

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A single crystallographic phase of the Ba2YbSbO6 perovskite was synthesized by the solid-state reaction method. From the refinement of the XRD pattern it was obtained that this sintered material crystallizes in a rhombohedral complex perovskite, R-3 (#148) space group. SEM images showed the sub-micrometric character of its granular surface. Measurements of susceptibility as a function of temperature evidenced the antiferromagnetic behavior of this material below the Néel temperature TN=118 K and a paramagnetic feature above this critical temperature. The magnetic parameters were obtained from the fitting of susceptibility in the paramagnetic regime with the Curie-Weiss equation. From theoretically calculated Density of States and band structure the semiconductor characteristic of the material was determined and the energy gap was predicted for the up and down spin orientations of the electron gas close to the Fermi level. The energy gap value was experimentally corroborated from diffuse reflectance spectra with the Kubelka-Munk fit of the experimental result. Measurements of dielectric constant as a function of applied frequencies at room temperature reveal a decreasing behavior.

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“…In addition, this type of calculation allows establishing the contribution of the different electronic orbitals to the magnetic and electrical properties, as well as the eventual ferroelectric response of the materials [8]. On the other hand, theoretical simulations have proved to be a very interesting method for the prediction of thermodynamic properties at high pressure, as a function of temperature, for perovskite-like materials [9].…”

Section: Introductionmentioning

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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Study of half-metallic behavior in Sr2CoWO6 perovskite by ab initio DFT calculations

Cited by 36 publications

References 7 publications

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Ab-initio analysis of magnetic, structural, electronic and thermodynamic properties of the Ba2TiMnO6 manganite

Structural, magnetic, electric and electronic aspects of the Ba2YbSbO6 perovskite material

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

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