Structural, electronic and thermodynamic investigation of Ag2GdSi, Ag2GdSn and Ag2Gd Pb Heusler alloys: First-principles calculations

Zoubir, M. K.; Belkharroubi, Fadila; Keltoum, Boudia; Ibrahim, Azmi; Farah, Blaha Lamia; Al‐Douri, Y.; Ameri, M.

doi:10.1515/mt-2020-0088

Cited by 94 publications

(6 citation statements)

References 17 publications

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“…[8][9][10][11][12][13][14][15] Additionally, the unresolved optoelectronic features, such as way of tall preoccupation and tunable bandgaps, slighter real crowds, leading opinion aw and comprehensive pre-occupation range, advanced exibility and lengthy control disperse as extents; and high optical absorption (HOA), [16][17][18] of metallic halide perovskites are highly attractive attention from investigators. [16][17][18][19][20][21][22][23][24] Therefore, as compared to other materials, these resources are abundant and affordable. Consequently, solar cells manufactured from these supplies will be more efficient than silicon-created solar cells.…”

Section: Introductionmentioning

confidence: 99%

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

et al. 2022

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“…The interaction between ions and valence electrons is described by Projector-Augmented Wave (PAW) [ 19 , 20 ]. A generalized gradient approximation (GGA) [ 21 , 22 , 23 ] under the Perdew–Burke–Ernzerhof (PBE-PAW version 54) functional is used to handle the electron exchange correlations [ 24 , 25 , 26 ]. As the method that Ding et al [ 16 ] used to model the Fe-9Cr alloy, a stochastic solid solution method is used to generate a Fe-13Cr binary alloy model containing 128 atoms (111 Fe atoms and 17 Cr atoms), which is shown in Figure 1 a.…”

Section: Atomic Models and Methodsmentioning

confidence: 99%

First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

Xie

et al. 2022

Materials

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Ferritic/martensitic (F/M) steels whose matrix is Fe-Cr are important candidate materials for fuel cladding of fast reactors, and they have excellent irradiation-swelling resistance. However, the mechanism of irradiation-swelling of F/M steels is still unclear. We use a first-principles method to reveal the influence of irradiation defects, i.e., Frenkel pair including atomic vacancy and self-interstitial atom, on the change of lattice volume of Fe-13Cr lattice. It is found that vacancy causes lattice contraction, while a self-interstitial atom causes lattice expansion. The overall effect of a Frenkel pair on the change of lattice volume is lattice expansion, leading to swelling of the alloy. Furthermore, the diffusion properties of point defects in Fe-13Cr are investigated. Based on the diffusion barriers of the vacancies and interstitial atoms, we find that the defects in Fe-13Cr drain out to surfaces/grain boundaries more efficiently than those in pure α-Fe do. Therefore, the faster diffusion of defects in Fe-13Cr is one of important factors for good swelling resistance of Fe-13Cr compared to pure α-Fe.

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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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Structural, electronic and thermodynamic investigation of Ag₂GdSi, Ag₂GdSn and Ag₂Gd Pb Heusler alloys: First-principles calculations

Cited by 94 publications

References 17 publications

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

Zirconium-based cubic-perovskite materials for photocatalytic solar cell applications: a DFT study

First-Principles Calculations to Investigate the Influence of Irradiation Defects on the Swelling Behavior of Fe-13Cr Alloys

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

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