Magnetic and thermoelectric properties of ordered double perovskite Ba 2 FeMoO 6

Sahnoun, O.; Bouhani-Benziane, H.; Sahnoun, M.; Driz, M.

doi:10.1016/j.jallcom.2017.04.180

Cited by 63 publications

(23 citation statements)

References 25 publications

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“…The spin split ZT provided in the Supplementary Information , wherefrom it can be seen spin-down channel of FeNi-based having semiconducting nature has ZT ~ 1. However, CoNi-based perovskite offers significant peaks in ZT on either side of the Fermi level with prominent peaks having ZT ~ 0.8, slightly lower than the reported value for Ba 2 FeMoO 6 ~ 0.99 21 . The high value of ZT in Ba 2 CoNiO 6 can be attributed to the semiconducting band profile.…”

Section: Resultscontrasting

confidence: 58%

Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Mir

Gupta

2021

Sci Rep

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Through the conventional DFT computation, we have designed new oxide double perovskites Ba2FeNiO6 and Ba2CoNiO6. The structural and thermodynamic stabilities are predicted by optimizing the crystal structure and evaluation of enthalpy of formation, respectively. Then by using the optimized lattice constant, we have explored the different physical properties. The GGA + mBJ electronic band-structure illustrates Ba2FeNiO6 is a half-metal with 100% spin polarization at the Fermi level. While Ba2CoNiO6 shows a ferromagnetic semiconducting nature. The change in the electronic structure when Fe is replaced by Co is explained with the help of the orbital diagram and exchange interaction. The eg-eg hybridization that happens via O-p states is strong because Fe–O–Ni and Co–O–Ni bond angles are strictly 180°. The narrow bandgaps in the semiconducting channels prompted us to analyze the applicability of these materials towards thermoelectric technology. Besides this, we have investigated the dependency of transport properties on electronic band structure. The semiconducting nature in Ba2CoNiO6 results in a significant ZT around 0.8 at room temperature makes it suitable for wasted-energy regeneration

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Section: Resultscontrasting

confidence: 58%

Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Mir

Gupta

2021

Sci Rep

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“…Additionally, they also presented a ZT value of 0.24 at 1250 K for Sr 1.6 K 0.4 FeMoO 6 with S of 48 μV·K −1 , σ of 600 S·cm −1 , and κ of 3.1 W·m −1 ·K −1 [138]. Sahnoun et al investigated electrical and TE properties of Ba 2 FeMoO 6 by Wien2K calculations and Boltzmann transport theory in the temperature range of 200 to 1100 K [139]. Their results revealed that Ba 2 FeMoO 6 could achieve a ZT value of 0.98 at 1000 K with enhanced electrical conductivity [139].…”

Section: Oxide Perovskitesmentioning

confidence: 99%

“…Sahnoun et al investigated electrical and TE properties of Ba 2 FeMoO 6 by Wien2K calculations and Boltzmann transport theory in the temperature range of 200 to 1100 K [139]. Their results revealed that Ba 2 FeMoO 6 could achieve a ZT value of 0.98 at 1000 K with enhanced electrical conductivity [139]. …”

Section: Oxide Perovskitesmentioning

confidence: 99%

Development of Perovskite-Type Materials for Thermoelectric Application

2018

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Oxide perovskite materials have a long history of being investigated for thermoelectric applications. Compared to the state-of-the-art tin and lead chalcogenides, these perovskite compounds have advantages of low toxicity, eco-friendliness, and high elemental abundance. However, because of low electrical conductivity and high thermal conductivity, the total thermoelectric performance of oxide perovskites is relatively poor. Variety of methods were used to enhance the TE properties of oxide perovskite materials, such as doping, inducing oxygen vacancy, embedding crystal imperfection, and so on. Recently, hybrid perovskite materials started to draw attention for thermoelectric application. Due to the low thermal conductivity and high Seebeck coefficient feature of hybrid perovskites materials, they can be promising thermoelectric materials and hold the potential for the application of wearable energy generators and cooling devices. This mini-review will build a bridge between oxide perovskites and burgeoning hybrid halide perovskites in the research of thermoelectric properties with an aim to further enhance the relevant performance of perovskite-type materials.

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“…The ionic character makes these materials suitable for solid-state ionic batteries [14]. Besides this double perovskite materials are known to be multifunctional showing good oxidation resistance, high curie temperature, large spin polarization effect, a high gure of merit, and other fascinating properties [15,16,17,18]. These features make double perovskites apposite for many advanced technologies.…”

Section: Introductionmentioning

confidence: 99%

Scrutinizing the Stability and Exploring the Dependence of Thermoelectric Properties on Band Structure of 3d Metal-Based Double Perovskites: An ab-initio Analysis

Mir

Gupta

2021

Preprint

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Through the conventional DFT computation, we have designed new oxide double perovskites Ba2BNiO6 (B = Fe and Co). The structural and thermodynamic stabilities are defined by optimizing the crystal energy and determination of tolerance factor and cohesive energies. Thereafter, at the optimized lattice constant, we have explored the different physical properties. The GGA+mBJ electronic band-structure depicts the semiconducting nature for Ba2CoNiO6 while half-metallic with 100% spin polarization for Ba2FeNiO6. The origin of such a diverse band profile upon changing Fe to Co is explained with the help of the orbital diagram and exchange interaction. The eg-eg interaction is strong in these perovskites compared to eg-t2g and t2g-t2g hybridization. The strong exchange interaction among eg states via O-p states happens because the B-O-Ni angle is strictly 180°. Furthermore, due to the narrow bandgaps, we have explored the transport properties to express the applicability of these materials towards thermoelectric technology. Also, herein we have investigated the dependency of transport properties on band profile. The semiconducting nature in Ba2CoNiO6 results in a high ZT~0.8 at room temperature makes it suitable for energy restoration.

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Magnetic and thermoelectric properties of ordered double perovskite Ba 2 FeMoO 6

Cited by 63 publications

References 25 publications

Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

Development of Perovskite-Type Materials for Thermoelectric Application

Scrutinizing the Stability and Exploring the Dependence of Thermoelectric Properties on Band Structure of 3d Metal-Based Double Perovskites: An ab-initio Analysis

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