A First-Principles Calculation on Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of SrAmO3

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

doi:10.1007/s10948-017-4155-9

Cited by 53 publications

(26 citation statements)

References 32 publications

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“…Nevertheless, it took almost three decades to explain that they have an ordered face-centered cubic structure [4][5][6]. Now, these materials along with perovskites are a great subject of interest for thermoelectric and thermodynamic investigations for industrial and technological applications [7][8][9]. The Heusler alloys usually crystallize in a face-centered cubic lattice.…”

Section: Introductionmentioning

confidence: 99%

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

Dar¹

2020

J Mol Model

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In this paper, we report electronic, magnetic, mechanical thermodynamic, and thermoelectric properties of Mn 2 PtV using density functional theory. Generalized gradient approximation (GGA) and GGA + U, where U is Hubbard correlation, have been set forth to examine the material for various properties. The material was found to have cubic Fm-3m (225) as the stable ground state. The investigated electronic results within GGA and GGA + U both present metallic nature for the compound. The calculated magnetic moment of 4.87 μ B was found for the compound. From mechanical investigation, the material was found to be highly elastic anisotropic, hard, and ductile. The thermodynamic parameters like bulk modulus (B), specific heat at constant volume (C v ), Grüneisen parameter (γ), and Debye temperature (θ D ) have been predicted with temperature and pressure variation, using quasiharmonic Debye model. From thermoelectric investigation, the calculated value of Seebeck coefficient was found negative in the entire temperature for both spins, suggesting electrons as charge carriers. The total electronic thermal conductivity was found to have increasing nature with temperature. Power factor (PF), which decides the thermoelectric potential of a material, was found to have a pleasant value under high temperature. The calculated value of PF was found to be 0.75 × 10 12 WK −2 m −1 s −1 at 1000 K; hence, the material can find its possible application in waste heat management.

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Section: Introductionmentioning

confidence: 99%

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

Dar¹

2020

J Mol Model

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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%

“…Thus the large and integer value of magnetic moment of 2 μ B further verifies the half-metallic and ferromagnetic nature for Ba 2 MgOsO 6 . The integer value of magnetic moment is one of the criteria for the half-metallic nature of a compound [22,23].…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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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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“…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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A First-Principles Calculation on Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of SrAmO3

Cited by 53 publications

References 32 publications

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

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

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

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A First-Principles Calculation on Structural, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of SrAmO3

Cited by 53 publications

References 32 publications

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study

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

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

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Product

Resources

About

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

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