First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO<sub>3</sub>perovskite oxide

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

doi:10.1088/2053-1591/aaabcd

Cited by 63 publications

(33 citation statements)

References 36 publications

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“…From the data of elastic constants, another fundamental thermodynamic factor, the melting temperature, has also been determined for these perovskites utilizing Equation ) [ 59 ] and listed in Table 3.

T_{m} ((), K) = ([], 553 ((), K) + ((), 5.911) C_{12}) GPa \pm 300 normalK

…”

Section: Resultsmentioning

confidence: 99%

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

Raza

Murtaza

Umm-e-Hani

et al. 2020

Int J of Quantum Chemistry

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Hydrogen can be utilized as an energy source; therefore, hydrogen storage has received the most appealing examination interest in recent years. The investigations of hydrogen storage applications center fundamentally around the examination of hydrogen capacity abilities of recently presented compounds. XSrH 3 (X = K and Rb) compounds have been examined by density functional theory (DFT) calculations to uncover their different characteristics, as well as hydrogen capacity properties, for the first time. Studied compounds are optimized in the cubic phase, and optimized lattice constants are obtained as 4.77 and 4.99 Å for KSrH 3 and RbSrH 3 , respectively. These hydrides have shown negative values of formation enthalpies as they are stable thermodynamically. XSrH 3 might be used in hydrogen storage applications because of high gravimetric hydrogen storage densities, which are 2.33 and 1.71 wt% for KSrH 3 and RbSrH 3 , respectively. Moreover, electronic properties confirm the semiconductor nature of these compounds having indirect band gaps of values 1.41 and 1.23 eV for KSrH 3 and RbSrH 3 , respectively. In addition, mechanical properties from elastic constants such as Young modulus and Pugh's ratio, also have been investigated, and these compounds were found to satisfy born stability conditions. Furthermore, Pugh's ratio and Cauchy pressure show that these hydrides have a brittle nature. Furthermore, thermodynamic properties such as entropy and Debye temperature have been examined using the quasiharmonic Debye model for different temperatures and pressures.

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T_{m} ((), K) = ([], 553 ((), K) + ((), 5.911) C_{12}) GPa \pm 300 normalK

…”

Section: Resultsmentioning

confidence: 99%

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

Raza

Murtaza

Umm-e-Hani

et al. 2020

Int J of Quantum Chemistry

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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%

“…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%

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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“…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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First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO₃perovskite oxide

Cited by 63 publications

References 36 publications

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

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

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First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO3perovskite oxide

Cited by 63 publications

References 36 publications

First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage

First‐principle investigation of XSrH3 (X = K and Rb) perovskite‐type hydrides for hydrogen storage

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

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First-principles investigation on electronic structure, magnetic, mechanical and thermodynamic properties of SrPuO₃perovskite oxide

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

First‐principle investigation of XSrH₃ (X = K and Rb) perovskite‐type hydrides for hydrogen storage

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