Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba<sub>2</sub>MTaO<sub>6</sub> (M = Er, Tm)

Nabi, Muskan; Gupta, Dinesh C.

doi:10.1039/c9ra01797f

Cited by 32 publications

(36 citation statements)

References 46 publications

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“…For inverse perovskites, E coh can be written as

E_{coh} = \frac{([], {xE}_{atom}^{A} + {yE}_{atom}^{B} + {ZE}_{atom}^{C}) - {EA}_{x} B_{y}}{x + y + z}

. For Gd 3 AlB and Gd 3 AlN, it is found to be 3.80 eV and 4.29 eV, respectively.…”

Section: Resultsmentioning

confidence: 95%

“…Cohesive energy (E coh ) is used to find out the strength of bonding, which is numerically equal to difference of summation of energies of individual atoms and total energy of the compound. For inverse perovskites, E coh can be written as 36 For Gd 3 AlB and Gd 3 AlN, it is found to be 3.80 eV and 4.29 eV, respectively.…”

Section: Structural and Molecular Propertiesmentioning

confidence: 99%

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Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Nabi

Gupta

2019

Int J Energy Res

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Summary The state‐of‐the‐art density functional theory is used to investigate various properties of rare‐ earth based inverse perovskites Gd3AlX (X = B, N). The materials show robust structural stability at high pressures without undergoing any phase transition. The ferromagnetic character is retained at high pressures with high value magnetic moments 7.09 μB and 7.38 μB at 0 GPa for Gd3AlB and Gd3AlN, respectively. In view of Poisson's and Pugh's ratio, the ductility and brittleness of Gd3AlX (X = B, N) has been analyzed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. Transport properties have been calculated at different pressures for both the alloys, which show excellent thermoelectric properties. Besides, this the variation on some significant thermodynamic properties is also studied. Our successful prediction of the stabilization of the metallic Gd3AlX (X = B, N) has proposed a route to synthesize novel rare‐earth–based inverse perovskites.

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“…For inverse perovskites, E coh can be written as

E_{coh} = \frac{([], {xE}_{atom}^{A} + {yE}_{atom}^{B} + {ZE}_{atom}^{C}) - {EA}_{x} B_{y}}{x + y + z}

. For Gd 3 AlB and Gd 3 AlN, it is found to be 3.80 eV and 4.29 eV, respectively.…”

Section: Resultsmentioning

confidence: 95%

Section: Structural and Molecular Propertiesmentioning

confidence: 99%

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Nabi

Gupta

2019

Int J Energy Res

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“…The mechanical properties of a material are of key importance from application point of view. [33] A body is said to be in a stress state when some external forces are acting on its components. Many materials are subjected to large forces and stresses and their mechanical failure can be…”

Section: Elastic Constants and Mechanical Propertiesmentioning

confidence: 99%

“…The mechanical properties of a material are of key importance from application point of view . A body is said to be in a stress state when some external forces are acting on its components.…”

Section: Structural Electronic and Magnetic Propertiesmentioning

confidence: 99%

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Nabi

Gupta

2020

Int J of Quantum Chemistry

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Ferromagnetic rare-earth-based inverse perovskites Gd 3 AlX (X = B, N) are studied using hybrid functionals in the framework of density functional theory. Different exchange correlation potentials are employed to analyze the structural parameters and geometry of the materials. The spin polarization and band structure explain the metallic behavior of these materials with high values of magnetic moment. The calculated elastic constants specify all materials are ordered perovskite compounds, among which Gd 3 GaB, Gd 3 GaN, Gd 3 InN are brittle in nature while as Gd 3 InB is ductile in nature. The quasi-harmonic Debye model was used to predict the thermodynamic properties of the material. The analysis of thermoelectric properties viz. Seebeck coefficient, electronic and thermal conductivities at higher temperature has been carried out. To check the optoelectronic response of the material various optical properties have been calculated up to 14 eV photon energy range. The competent thermoelectric and optoelectronic properties with high value of magnetic moment and ductile character suggests the application in thermoelectric and electro-optic devices. K E Y W O R D S ductile, electronic structure, ferromagnetic, magnetic moment, optical absorption, Seebeck coefficient, specific heat, thermoelectric 1 | INTRODUCTIONThe increasing energy demands and environmental problem is a great challenge faced by the scientific community. Due to overuse of fossil fuels, it is necessary to find an alternate way of generation of electric energy and reduce the consumption of these fuels. Thermoelectric materials are promising candidates for transformation of waste heat into functional electric energy. So, thermoelectric is a promising technology for reducing the use of fossil fuels and hence provide a solution for energy crisis as well as environmental problems. [1][2][3] The exploitation of thermoelectric devices is limited due to their low performance, which is generally given by figure of merit ZT = S 2 σT κe + κ l ð Þ where each letter has its usual meaning. [4][5][6][7][8] Thus, the performance of thermoelectric materials can be improved by increasing the power factor (S 2 σ) and by controlling the thermal conductivity of a material. Various members of chalcogenides, skutterudites, clathrates, Heusler alloys have a greater potential towards the thermoelectric applications. [5,9] Among all thermoelectric materials perovskite materials have attracted many researchers due to their eco-friendly, high temperature stability, nontoxicity and environment friendly. [10][11][12] Perovskite oxides show astonishing properties that makes them important for various applications. [13] Finding new perovskites and tailoring of these materials for various properties have remained an active subject of research. The inverse perovskites, crystallizing in the antiperovskite type of structure, with the reverse occupancy of cations and anions, A 3 XY (A = metal; X = metalloid; Y = B, C, N, O), exhibit a growing variety of interesting physical properties s...

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“…The optically active region for these perovskites lies within 3 to 15 eV which is in the range of UV and IR spectra. [40][41][42] Frequencies suitable for optoelectronics can be absorbed in this region. Bi 2 FeMnO 6 is one such example with a band gap of $0.8 eV that has been predicted as a suitable material for optical devices.…”

Section: Introductionmentioning

confidence: 99%

Electronic, magnetic, optical and thermoelectric properties of Ca₂Cr_1−xNi_xOsO₆ double perovskites

Bhandari

Yadav²,

Belbase

et al. 2020

RSC Adv.

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Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba₂MTaO₆ (M = Er, Tm)

Abstract: The structural, electronic, optical, thermodynamic and thermoelectric properties of double perovskites Ba2MTaO6 (M = Er, Tm) have been studied.

Cited by 32 publications

References 46 publications

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Electronic, magnetic, optical and thermoelectric properties of Ca₂Cr_1−xNi_xOsO₆ double perovskites

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Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba2MTaO6 (M = Er, Tm)

Abstract: The structural, electronic, optical, thermodynamic and thermoelectric properties of double perovskites Ba2MTaO6 (M = Er, Tm) have been studied.

Cited by 32 publications

References 46 publications

Insight into various properties of rare‐earth–based inverse perovskites Gd 3 AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd 3 AlX (X = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

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Study of the magneto-electronic, optical, thermal and thermoelectric applications of double perovskites Ba₂MTaO₆ (M = Er, Tm)

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Electronic, magnetic, optical and thermoelectric properties of Ca₂Cr_1−xNi_xOsO₆ double perovskites