Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

Gaid, Feriel Ouarda; Boufadi, Fatima Zohra; Tayebi, Nadjia; Ameri, M.; Mentefa, Amel; Bellagoun, Loubna; Odeh, Ali Abu; Al‐Douri, Y.

doi:10.1007/s42247-021-00229-y

Cited by 49 publications

(9 citation statements)

References 33 publications

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“…[43]. The structural optimization was carried out in order to obtain the stable ground state results of both Fm-3m 6.19 6.20 [43] 6.21 [39] 400. 40 The equilibrium structural factors are given in Table 1.…”

Section: Structure Detailsmentioning

confidence: 99%

“…[56] Despite the agreement with the rule in our calculations, the electronic structure and the non-integer value of the magnetic moment suggest that these two materials are more accurately characterized as metallic rather than halfmetallic. The total MM studied follows the previous studies [39,43] as shown in Table 2.…”

Section: Magnetic Propertiesmentioning

confidence: 99%

“…The elastic constant data provides an insight into the mechanical stability of materials and further helps to determine the resistance to the applied stress. Therefore, the study of elastic constants is very important when one needs to look at the [43] Ru 2 MnNb GGA GGA þ U Others 0.23 0.12 À 3.27 3.65 3.57 [39] 0.05 0.03 À 4.07 4.18 4.07 [43] 4.13 [39] mechanical talent of a material. The elastic constants and mechanical properties data for both materials are shown in Table 3.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

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Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)

Ahmad Dar,

Singh,

Sharma

et al. 2024

Physica Status Solidi (b)

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In the search for new and novel materials for various thermo‐physical applications, we have reported the magnetic, electronic, mechanical, thermal, and thermoelectric transport properties of two full Heusler alloys (HAs), Ru2MnV and Ru2MnNb. In order to obtain a stable structure, volume optimization was carried out in the Fm‐3m (225) and F43‐m (216) space groups. The Fm‐3m space group was found to be a stable phase for both alloys. Electronic results show the metallic nature of these alloys. Ferromagnetic moments of 4.06 and 4.18 μB were obtained for Ru2MnV and Ru2MnNb, respectively. Mechanical results show a brittle nature for Ru2MnV and a ductile nature for Ru2MnNb with a high melting temperature for Ru2MnV. Thermoelectric properties such as figure of merit along with Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity have also been calculated. Furthermore, the thermodynamic results of the studied materials have also been evaluated to understand the nature of various thermodynamic parameters with respect to temperature and pressure.

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Section: Structure Detailsmentioning

confidence: 99%

Section: Magnetic Propertiesmentioning

confidence: 99%

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

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Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)

Ahmad Dar,

Singh,

Sharma

et al. 2024

Physica Status Solidi (b)

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“…The exchange correlation energy/potential functionals that are commonly used include the local spin density approximation (LSDA), the LSDA + USIC, the spin-Perdew–Burke–Ernzerhof generalized gradient approximation (PBE–GGA), the PBE–GGA + USIC, the PBESol, and the PBESol + U. − The ternary arsenide zintl phases have strong electrical properties, mainly contributed by the As-p states calculated from the electronic structure combined with Boltzmann theory for transport phenomena using the pseudo-potential plane-wave method with GGA–PBEsol, which accurately predicted the equilibrium lattice and positional parameters. , Research on laves-phase PrFe 2 and PrRu 2 compounds exhibits superconductivity with critical temperatures of 550 and 580 K, respectively, calculated by using the GGA–PBESol + U approximation to address the f states of Pr atoms and the d states of Fe and Ru atoms . The lead halide double perovskites have demonstrated potential as a material for thermal conductivity at both high and low temperatures.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

Ramaraj,

SKS,

Zhang

et al. 2023

J. Phys. Chem. C

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We study the effects of Fe doping on the structural, electronic conductivity, elastic constants, and thermal conductivity of Sn 1−x Fe x O 2 (0 ≥ x ≤ 1) oxides by orbital hybridization as a consequence of charge remuneration of Fe 2+ /Fe 3+ and charge transfer using density functional theory calculations. We derive an effective spin-pseudospin Hamiltonian (H effective ) on the subspace of states with separately involved t 2g orbitals at each Fe site and visualize the combined atomic orbitals to form various molecular orbitals. Here, we determined that the mixed-valence electrons empowered by Fe 2+ −O 2− −Fe 3+ pairings in higher concentrations prevail through the double exchange-coupled pair. Specifically, we examined the oxygen positional parameters, average bond length, octahedral distortion, electronic structure, bulk modulus, shear modulus, Young's modulus, Poisson ratio, and thermal conductivity, which were significantly affected by the concentrations of x (0, 0.1, 0.3, 0.5, 0.7, 0.9, and 1), leading to negative shear and Young's moduli, a large Gruneisen parameter, and a lower Debye temperature. We estimate an ultralow thermal conductivity for Sn 1−x Fe x O 2 of around 0.002−1.5 W m −1 K −1 at 300 K. We also found that fixations of the 0.5 and 0.3 dopants lead to ultralow thermal conductivity. The electronic structure of SnO 2 is 3.582 eV, and the maximum valence band is composed of the O-2p and Sn-5p states, while the conduction band minimum is between the O-2p and Sn-5s states. Fe doping modulates the bond strengths in Sn 1−x Fe x O 2 by introducing intermediate energy levels and increasing the degree of hybridization of the Fe-d, Sn-p, and O-p electron states. The reduced thermal conductivity at ambient temperature makes the material an effective candidate for use in thermal management materials and optoelectronic devices.

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“…The common version of density functional theory (DFT) is known to underestimate the Kohn–Sham band gap in semiconductors with the local spin density approximation (LSDA), the LSDA + USIC, the spin Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA), the PBE-GGA + USIC, the PBESol, and the PBESol + U . − The electric properties of ternary arsenide Zintl phases are predominantly influenced by the As-p states, as determined by electronic structure calculations. These calculations were performed using the PP-PW method with GGA-PBEsol, which accurately predicted the equilibrium lattice and positional parameters. , The GGA-PBESol + U approximation is used in the research on laves-phase PrFe2 and PrRu2 compounds to address the f states of the Pr atoms and the d states of the Fe and Ru atoms.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

Zhang,

Jiao,

S. K. S

et al. 2023

J. Phys. Chem. C

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We systematically studied the structural properties, energetics, charge density, electronic structure, optical properties, hardness, elastic anisotropy properties, mechanical properties, lattice dynamics, thermodynamics, thermal conductivity, Raman scattering, Mulliken population, and core-level X-ray photoelectron spectroscopic (XPS) loss features of boron nitride polytypes and implemented CAmbridge Serial Total Energy Package (CASTEP) code for first-principles calculations based on density functional theory (DFT) along with generalized gradient approximation (GGA) with Perdew−Burke−Ernzerhof (GGA-PBE) exchangecorrelation potential. Our findings on structural parameters agree strongly with the experimental values, with an average error of less than 1%. The acoustic Debye temperature of the boron nitride (BN) polytype is about 1680 K for h-B2N2, 1877 K for c-B4N4, and 1880 K for w-B2N2. The specific heat capacities of h-B2N2, w-B2N2, and c-B4N4 are about 9.437, 7.895, and 3.91 J/(mol K) at 300 K, respectively. To identify significant features and understand the sensitivity of BN polytypes, we estimate that the thermal conductivities for h-B2N2, w-B2N2, and c-B4N4 are 3.905, 10.156, and 22.038 W/(m K) at 300 K, respectively. The elastic constants state that the BN polytypes are mechanically stable and h-B2N2 has a strong anisotropy. The electronic structures reveal that w-B2N2 has a direct band gap of 5.232 eV, while h-B2N2 and c-B4N4 are wide-and indirect-band-gap semiconductors with band gaps of 4.329 and 4.530 eV, respectively. The maximum absorption coefficients in the investigated energy range are 538.50 and 513.66 cm −1 for c-B4N4 and w-B2N2, respectively. The spectra of the K-edge (1s) of the B and N sites have a sharp π* and a broader σ* in the energy region between 5 and 50 eV. These results indicate that BN is a promising material for heat dissipation and has a lot of potential in the development of novel microelectronic devices because of their low density, exceptional strength, high flexibility and stretchability, good thermal stability, and excellent impermeability.

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Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

Cited by 49 publications

References 33 publications

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

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Theoretical investigation of structural, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb Heusler alloy: FP-LMTO method

Cited by 49 publications

References 33 publications

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru2MnX (X = V and Nb)

First-Principles Calculations to Investigate Coupling Fe Doping with Oxygen Vacancies in Stannic Oxide and Their Physical Properties

First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

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Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)

Analysis of the Electronic, Magnetic, Elasto‐Mechanical, Thermoelectric, and Thermodynamic Potential of Ruthenium‐Based Full Heusler Alloys Ru₂MnX (X = V and Nb)