Study of structural, elastic and electronic properties of GdX (X = Bi, Sb) compounds using LSDA and LSDA +U approach

Boukhari, N.; Abidri, B.; Hiadsi, S.; Rached, D.; Rabah, M.; Rached, H.; Abdellaoui, Abdelkader

doi:10.1016/j.commatsci.2011.01.041

Cited by 10 publications

(4 citation statements)

References 53 publications

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“…Magnetic measurements have been performed for cubic Laves phase compounds RFe 2 (R = Gd, Tb, Dy, Ho, Er, and Y) and R Y 1− Fe 2 (R = Gd, Tb, and Er) in fields up to 30 kOe 2 Indian Journal of Materials Science and for temperatures between 4.2 ∘ and 1000 ∘ K by Buschow and Van Stapele [10]. The structural and elastic properties of GdX (X = Bi, Sb) using FP-LMTO have been studied by Boukhari et al [11]. The experimental data and results of ab initio calculations of the volume derivatives of the band structure and the exchange parameters for the corresponding series of compounds have been used to analyze the nature of the f-f interactions.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Abraham

Pagare²,

Sanyal

2015

Indian Journal of Materials Science

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The electronic properties of magnetic cubic AuCu3 type GdX3 (X = In, Sn, Tl, and Pb) have been studied using first principles calculations based on density functional theory. Because of the presence of strong on-site Coulomb repulsion between the highly localized 4f electrons of Gd atoms, we have used LSDA + U approach to get accurate results in the present study. The electronic band structures as well as density of states reveal that the studied compounds show metallic behavior under ambient conditions. The calculated density of states at the Fermi level N(EF) shows good agreement with the available experimental results. The calculated electronic charge density plots show the presence of ionic bonding in all the compounds along with partial covalent bonding except in GdIn3. The complex optical dielectric function’s dispersion and the related optical properties such as refractive indices, reflectivity, and energy-loss function were calculated and discussed in detail.

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Section: Introductionmentioning

confidence: 99%

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Abraham

Pagare²,

Sanyal

2015

Indian Journal of Materials Science

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“…To examine the phase transition pressures among the stable and the metastable type‐structure of the investigated compound; we have calculated the Gibbs free energy G in the Type I (stable) and Type II (metastable) structures. Mainly the Gibbs free energy G is expressed as [27]:

G = E + italicPV - italicTS,

where E , P , V , and S are: the internal energy, pressure, volume, and entropy, respectively. Since the first‐principle calculations were performed at 0 K, the Gibbs free energy G is equal to the enthalpy H , so the Equation (2) can be expressed as follow [27]:

G = H = E + italicPV,

The calculated enthalpy versus the pressure is shown in Figure 3.…”

Section: Resultsmentioning

confidence: 99%

“…To examine the phase transition pressures among the stable and the metastable type-structure of the investigated compound; we have calculated the Gibbs free energy G in the Type I (stable) and Type II (metastable) structures. Mainly the Gibbs free energy G is expressed as [27]:…”

Section: The Ground-state Properties and Phases Stabilitymentioning

confidence: 99%

“…The calculated total energy of RhZrTiAl compound with respect to the lattice constants where E, P, V, and S are: the internal energy, pressure, volume, and entropy, respectively. Since the first-principle calculations were performed at 0 K, the Gibbs free energy G is equal to the enthalpy H, so the Equation ( 2) can be expressed as follow [27]:…”

Section: The Ground-state Properties and Phases Stabilitymentioning

confidence: 99%

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Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Rached

2021

Int J of Quantum Chemistry

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Lately, the Heusler alloys have been gained an enormous technological attention due to their half‐metallic ferromagnets (HMFs) behavior making them technologically promising for spintronics devices. Herein, we have investigated by means of the linearized augmented plane wave method within full potential for determining several physical properties of the new hypothetical Ti‐based quaternary Heusler alloy RhZrTiAl. The ground‐state properties and magnetic stability revealed that the compound was ferromagnetic material and crystallizes in Type I structure. The formation energy and transition pressure from stable to metastable phase were determined meticulously and revealed that the studied compound, has a stable structure at high pressure, could be synthesized experimentally. The elastic constants and the related mechanical properties were investigated and divulged that this compound was stable against any elastic deformations, which classified it as an anisotropic ductile material. The HMF behavior, with the presence of the strong p‐d hybridization, has been strongly confirmed from the magneto‐electronic calculations. Furthermore, the thermoelectric response was evaluated and categorized the investigated compound as a good thermoelectric material due to the high figure of merit, large Seebeck coefficient and low electronic part of thermal conductivity. The curve of DOS as a function of temperature divulged that the half metallic behavior was conserved at high temperature. The present detailed study made this compound as a potential candidate for spintronics thermoelectric devices.

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Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

Benkabou

Bouafia

Sahli

et al. 2016

Chinese Journal of Physics

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Study of structural, elastic and electronic properties of GdX (X = Bi, Sb) compounds using LSDA and LSDA +U approach

Cited by 10 publications

References 53 publications

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

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Study of structural, elastic and electronic properties of GdX (X = Bi, Sb) compounds using LSDA and LSDA +U approach

Cited by 10 publications

References 53 publications

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX3 (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Prediction of a new quaternary Heusler alloy within a good electrical response at high temperature for spintronics applications: DFT calculations

Structural, elastic, electronic and thermodynamic investigations of neptunium chalcogenides: First-principles calculations

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Product

Resources

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Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations

Electronic Structure, Electronic Charge Density, and Optical Properties Analysis of GdX₃ (X = In, Sn, Tl, and Pb) Compounds: DFT Calculations