Insight into Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of Actinide Perovskite BaPuO3

Dar, Sajad Ahmad; Srivastava, Vipul; Sakalle, Umesh Kumar; Pagare, Gitanjali

doi:10.1007/s10948-018-4574-2

Cited by 35 publications

(27 citation statements)

References 39 publications

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“…Our findings are quite analogous to the other rare earth perovskite compounds. [47][48][49][50]53,54 These perovskite compounds have same Pm-3 m structure in the ground state as that of the SrCeO 3 . Our optimised value of lattice parameter of SrCeO 3 that is, 4.43 (Expt., 4.23 83 ) Å, is quite comparable with the lattice parameters of SrPuO 3 , SrAmO 3 , BaNpO 3 , BaPuO 3 , BaAmO 3 and BaCmO 3 as 4.37 (4.28), 54 band separation (E g ) of 2.5 eV using GGA potential.…”

Section: Structural Propertiesmentioning

confidence: 94%

“…Further, our calculated thermophysical properties of SrCeO 3 are compared with the others perovskite compounds. [47][48][49][50]53,54 The Sr based rare earth perovskite oxides like SrPuO 3 and SrAmO 3 show Debye temperature value of 354.82 54 and 353 K 53 at absolute temperature, while some Ba based rare earth perovskite oxides like BaNpO 3 , BaPuO 3 , BaAmO 3 , and BaCmO 3 show Debye temperature value of 356, 47 399.74, 48 342, 49 and 354.16 K, 50 respectively. Rest of the properties like C v , α, γ, and S of SrCeO 3 are also found in range with the others perovskite oxides.…”

Section: Thermophysical Propertiesmentioning

confidence: 99%

“…Moreover, recent studies on thermophysical, photoluminescent, temperatureinduced thermal barrier coating application, doped perovskite, and optical properties of SrCeO 3 have also been reported. [66][67][68][69][70] Consequently, our present work is motivated by the established findings on thermoelectric and thermophysical performances of various materials [47][48][49][50][51][52][53][54][55][56][57][58][59][60] and their applications. We have therefore studied SrCeO 3 and found novelty in the investigation of S, σ, κ, power factor, zT using Boltzmann transport theory 38 and Debye temperature, thermal expansion coefficient, Grüneisen parameter, and entropy using quasi harmonic Debye (QHD) model.…”

Section: Introductionmentioning

confidence: 99%

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A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

Kumari

Srivastava

Khenata

et al. 2021

Intl J of Energy Research

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An ever-increasing demand for energy due to increasing usage is driving the scientists to find out materials for their technological applications. In this regard, thermoelectric materials are considered to be excellent candidates as energy sources. Further, for the suitability of materials in device fabrication, the study of various thermophysical parameters is always required. We have therefore tried to explore various performances of SrCeO 3 perovskite, systematically using density functional theory with different potentials. The electronic band structure profile of SrCeO 3 shows semiconducting behaviour in the ground state. Thermoelectric performance indicators like Seebeck coefficient, thermal conductivity, electrical conductivity, and power factor have been estimated within temperature 0 to 700 K. Interestingly, SrCeO 3 displays a figure of merit value 0.27 at 700 K.

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Section: Structural Propertiesmentioning

confidence: 94%

Section: Thermophysical Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

Kumari

Srivastava

Khenata

et al. 2021

Intl J of Energy Research

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“…Poisson's ratio (ν) describes the nature of bonding forces. The upper and lower limits of Poisson's ratio are 0.25 and 0.50 [20][21][22][23][24]. The (ν) value varies from material to material.…”

Section: Elastic and Mechanical Propertiesmentioning

confidence: 99%

“…Perovskites with ABO 3 structure like BaPuO 3 , SrPuO 3 , BaAmO 3 , SrAmO 3 , EuGaO 3 , EuInO 3 etc. have been reported for spintronic applications [20][21][22][23][24]. Further materials like BaMoO 3 , SrMoO 3 , XReO 3 (X = Rb, Cs, Tl), SnTaO 3 , PbMoO 3 [25][26][27][28] have been recently reported for fuel cell applications.…”

Section: Introductionmentioning

confidence: 99%

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Dar¹

2020

Perovskite Materials, Devices and Integration

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In this chapter, Osmium-based double perovskites Ba 2 XOsO 6 (X = Mg, Zn, Cd) have been investigated for their magnetic structure, electronic, elastic, mechanical and thermodynamic belongings. These materials have been recently reported experimentally for their magnetic structure. Here, we report the first successful ab initio calculations on the physical properties of these materials. The structural optimization for these Ba 2 XOsO 6 (X = Mg, Zn, Cd) double perovskite compounds has been finalized within density functional theory via full potential linearized augmented plane wave (FP-LAPW) method. The structural investigation exposes the ferromagnetic phase stability of these compounds. The spin-polarized electronic and magnetic properties were calculated within generalized gradient approximation (GGA), Hubbard approximation (GGA+U) and modified Becke-Johnson approximation (mBJ). The electronic profile establishes the half-metallic nature for all the three compounds. The total spin magnetic moment was found to be an integer value of 2 μ b. The elastic constants have been calculated and used to predict mechanical stuffs like Shear modulus (G), Poisson ratio (v) and anisotropic factor. The calculated B/G and Cauchy pressure (C 12-C 44) both characterize these materials as brittle. The thermodynamic parameters like heat capacity and Debye temperature have been predicted in the temperature range of 0-1000 K.

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Study of Thermoelectrical Behavior of BaXO3 Perovskites (X = Pu, Am, Cm)

Kumari

Srivastava

2022

Lecture Notes in Mechanical Engineering

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Insight into Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of Actinide Perovskite BaPuO3

Cited by 35 publications

References 39 publications

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Study of Thermoelectrical Behavior of BaXO3 Perovskites (X = Pu, Am, Cm)

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Insight into Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of Actinide Perovskite BaPuO3

Cited by 35 publications

References 39 publications

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO 3 perovskite

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO 3 perovskite

Osmium Containing Double Perovskite Ba2XOsO6 (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications

Study of Thermoelectrical Behavior of BaXO3 Perovskites (X = Pu, Am, Cm)

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A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

A first‐principles prediction of thermophysical and thermoelectric performances of SrCeO ₃ perovskite

Osmium Containing Double Perovskite Ba₂XOsO₆ (X = Mg, Zn, Cd): Important Candidates for Half-Metallic Ferromagnetic and Spintronic Applications