Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba<sub>2</sub>InTaO<sub>6</sub>

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

doi:10.1039/c9ra00313d

Cited by 151 publications

(67 citation statements)

References 57 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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“…The specific heat capacity at constant volume ( C v ) gives the magnitude of heat required to raise the temperature of one‐mole of a material by 1 Kelvin. It provides contributions from the lattice vibrations along with the electronic contributions, phase transitions, and it could measure motion/vibrations of the molecules 53 . The calculated schematic behavior of the specific heat capacity C v for XTaO 3 (X = Rb, Fr) ternary perovskite oxides from 250 to 900 K temperatures at ambient pressure is displayed in Figure 6A.…”

Section: Resultsmentioning

confidence: 99%

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

et al. 2020

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Summary Nowadays, there exists an increasing trend of investigating ternary perovskite oxide materials because of their wide applications in solar cells and similar electronic and optoelectronic devices. This work describes a systematic study performed through state‐of‐the‐art ab initio density functional theory (DFT) approach associated with the magnetic, electronic, and thermoelectric behavior of XTaO3 (X = alkali metals i.e., Rb, Fr) tantalate perovskite oxides. These compounds are found to be semiconductor because both materials have shown significant values of the band gap energy, that is, indirect energy band gap of 1.12 eV (↑↓) in RbTaO3 and direct band gap of 1.08 eV (↑↓) in FrTaO3. The calculated formation energies appear to be decreasing such as −3.54 and −1.92 eV for RbTaO3 and FrTaO3, respectively. The analysis through projected density of states discloses that Fr‐6p and 2p states from anion sites have shown overall contribution in forming the highest edge of the valence band (VBM), while, Ta‐5d states have depicted chief role to form major part of the conduction band minima, thereby, contributing in electronic conductivity. The much better values of thermoelectric parameters such as power factor of (5.5062 × 1013 W.m−1.K−2.s−1) and figure of merit (0.82) demonstrate that RbTaO3 is more dominating and promising semiconducting material which would, comparatively, be deemed an appropriate candidate for application in developing efficient thermoelectric devices. Finally, on the bases of above cited facts and the already existing data on similar perovskite oxides, it can be speculated that the studied compounds seem potential candidates to understand underlying physics and for possible applications in thermoelectric and other allied devices.

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“…An estimation of ductility and brittleness can be provided from the Cauchy pressure value (C 12 −C 44 ), if it is negative the material is expected to be brittle and positive values as ductile. Furthermore the Cauchy pressure is used to define the angular character of atomic bonding in metals and compounds [25]; a negative value means that the material is nonmetallic with directional bonding and the material is supposed to be metallic if the Cauchy pressure is positive [26]. From Table III, it is evident that the values of the Cauchy pressures of LaCo 2 at ambient condition and under all the applied pressures are positive approving the ductility and the metallic behavior of this compound.…”

Section: Mechanical Stability and Elastic Propertiesmentioning

confidence: 99%

Probing the Structural, elastic, electronic and Thermoelectric Properties of C15-type Laves phase LaCo2: A DFT based ab-initio investigation

Ziri¹,

Blaha²,

Boukabrime³

et al. 2021

Rev. Mex. Fís.

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Using first-principles calculations based on density functional theory, structural, elastic, electronic and thermoelectric properties of laves phase LaCo2 intermetallic compound with prototype MgCu2 are stated in this paper. The optimized lattice constant by structural optimization is found to be rationally compatible with the experimental lattice constant. The Generalized Gradient Approximation (GGA) +Hubbard model was incorporated to evaluate the exact electronic structure. Elastic properties such as, elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson ratio ν have been determined using the Voigt–Reuss– Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh’s ratio. The band structures and the Cauchy pressure show that the material behaves as metallic. In addition, semi-classical Boltzmann theory is used to verify the applicability of the material for thermoelectric applications. Calculations depict that the spin-up/down transport coefficients are temperature-dependent. It has been found that LaCo2 has a high Seebeck coefficient and therefore a large power factor.

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Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba₂InTaO₆

Abstract: In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT).

Cited by 151 publications

References 57 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

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

Probing the Structural, elastic, electronic and Thermoelectric Properties of C15-type Laves phase LaCo2: A DFT based ab-initio investigation

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Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6

Abstract: In the present paper, double perovskite Ba2InTaO6 was investigated in terms of its structural, electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties using density-functional theory (DFT).

Cited by 151 publications

References 57 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

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO 3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

Probing the Structural, elastic, electronic and Thermoelectric Properties of C15-type Laves phase LaCo2: A DFT based ab-initio investigation

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Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba₂InTaO₆

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications