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Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6)
Through the conventional DFT computation, we have designed new oxide double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6). The structural and thermodynamic stabilities are predicted by optimizing the crystal structure and evaluation of enthalpy of formation, respectively. Then by using the optimized l...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131693/ https://www.ncbi.nlm.nih.gov/pubmed/34006953 http://dx.doi.org/10.1038/s41598-021-90027-7 |
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author | Mir, Shabir Ahmad Gupta, Dinesh C. |
author_facet | Mir, Shabir Ahmad Gupta, Dinesh C. |
author_sort | Mir, Shabir Ahmad |
collection | PubMed |
description | Through the conventional DFT computation, we have designed new oxide double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6). 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 Ba(2)FeNiO(6) is a half-metal with 100% spin polarization at the Fermi level. While Ba(2)CoNiO(6) 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 Ba(2)CoNiO(6) results in a significant ZT around 0.8 at room temperature makes it suitable for wasted-energy regeneration |
format | Online Article Text |
id | pubmed-8131693 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-81316932021-05-25 Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) Mir, Shabir Ahmad Gupta, Dinesh C. Sci Rep Article Through the conventional DFT computation, we have designed new oxide double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6). 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 Ba(2)FeNiO(6) is a half-metal with 100% spin polarization at the Fermi level. While Ba(2)CoNiO(6) 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 Ba(2)CoNiO(6) results in a significant ZT around 0.8 at room temperature makes it suitable for wasted-energy regeneration Nature Publishing Group UK 2021-05-18 /pmc/articles/PMC8131693/ /pubmed/34006953 http://dx.doi.org/10.1038/s41598-021-90027-7 Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Mir, Shabir Ahmad Gupta, Dinesh C. Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title | Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title_full | Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title_fullStr | Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title_full_unstemmed | Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title_short | Scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites Ba(2)FeNiO(6) and Ba(2)CoNiO(6) |
title_sort | scrutinizing the stability and exploring the dependence of thermoelectric properties on band structure of 3d-3d metal-based double perovskites ba(2)fenio(6) and ba(2)conio(6) |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8131693/ https://www.ncbi.nlm.nih.gov/pubmed/34006953 http://dx.doi.org/10.1038/s41598-021-90027-7 |
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