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

Abstract 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...

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Autores principales:	Shabir Ahmad Mir, Dinesh C. Gupta
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/fadb1385693e4da992d4955e06ed76ce
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spelling	oai:doaj.org-article:fadb1385693e4da992d4955e06ed76ce2021-12-02T15:52:25ZScrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO610.1038/s41598-021-90027-72045-2322https://doaj.org/article/fadb1385693e4da992d4955e06ed76ce2021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-90027-7https://doaj.org/toc/2045-2322Abstract 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 e g -e g 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 regenerationShabir Ahmad MirDinesh C. GuptaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-13 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Shabir Ahmad Mir Dinesh C. Gupta Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
description	Abstract 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 e g -e g 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
format	article
author	Shabir Ahmad Mir Dinesh C. Gupta
author_facet	Shabir Ahmad Mir Dinesh C. Gupta
author_sort	Shabir Ahmad Mir
title	Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
title_short	Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
title_full	Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
title_fullStr	Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
title_full_unstemmed	Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6
title_sort	scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites ba2fenio6 and ba2conio6
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/fadb1385693e4da992d4955e06ed76ce
work_keys_str_mv	AT shabirahmadmir scrutinizingthestabilityandexploringthedependenceofthermoelectricpropertiesonbandstructureof3d3dmetalbaseddoubleperovskitesba2fenio6andba2conio6 AT dineshcgupta scrutinizingthestabilityandexploringthedependenceofthermoelectricpropertiesonbandstructureof3d3dmetalbaseddoubleperovskitesba2fenio6andba2conio6
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Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba2FeNiO6 and Ba2CoNiO6

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