DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure
Abstract Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed analysis on one of experimentally synt...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-11-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-22070-x |
| _version_ | 1811319586725822464 |
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| author | Saveer Ahmad Khandy Dinesh C. Gupta |
| author_facet | Saveer Ahmad Khandy Dinesh C. Gupta |
| author_sort | Saveer Ahmad Khandy |
| collection | DOAJ |
| description | Abstract Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed analysis on one of experimentally synthesized perovskite structure Ba2ErNbO6 and in related to Ba2TmNbO6 within the realm of unified density functional theory. Initially, the structural stability of two molecular perovskite structures were critically established interms of their total ground state and cohesive energies by the expendition of Brich Murnaghan equation of state. Also, the tolerance factor (τ) oversees the cubic structural stability without possessing any geometrical strains. More likely, the density functional perturbation theory (DFPT) has been calibrated to perceive the dynamical context of these layered structures. Also, from the understandings of second order elastic and mechanical parameters adresses their suitable ductile characteristics. The quantum mechanical refinement of their intrinsic electronic structures were systematically tuned by the exploitation of Generalised gradient approximation (GGA), on-site Hubbard scheme (GGA + U) selected to the strongly correlated electrons of particular angular momentum and modified Becke-Johnson (mBJ) potential. Moreover, the two-dimensional representation of asymmetric density of states (DOS) pinned around the Fermi-level (EF) and the interpretation linked to their corresponding spin-polarised band structures signatures the well-known half-metallic nature. Subsequently, the transport properties especially the value of figure of merit (ZT) equals to unity (1) along the selected chemical potential range at different temperatures. The summed-up properties and the overall tendency triggers the possibility of these materials to register their extending applications in spintronics, thermoelectrics, nanoengineering, and radioisotope generator perspectives. |
| first_indexed | 2024-04-13T12:45:35Z |
| format | Article |
| id | doaj.art-722d20802b1c4bff823c7e913c4da91b |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-13T12:45:35Z |
| publishDate | 2022-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-722d20802b1c4bff823c7e913c4da91b2022-12-22T02:46:22ZengNature PortfolioScientific Reports2045-23222022-11-0112111410.1038/s41598-022-22070-xDFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structureSaveer Ahmad Khandy0Dinesh C. Gupta1Condensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityCondensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityAbstract Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed analysis on one of experimentally synthesized perovskite structure Ba2ErNbO6 and in related to Ba2TmNbO6 within the realm of unified density functional theory. Initially, the structural stability of two molecular perovskite structures were critically established interms of their total ground state and cohesive energies by the expendition of Brich Murnaghan equation of state. Also, the tolerance factor (τ) oversees the cubic structural stability without possessing any geometrical strains. More likely, the density functional perturbation theory (DFPT) has been calibrated to perceive the dynamical context of these layered structures. Also, from the understandings of second order elastic and mechanical parameters adresses their suitable ductile characteristics. The quantum mechanical refinement of their intrinsic electronic structures were systematically tuned by the exploitation of Generalised gradient approximation (GGA), on-site Hubbard scheme (GGA + U) selected to the strongly correlated electrons of particular angular momentum and modified Becke-Johnson (mBJ) potential. Moreover, the two-dimensional representation of asymmetric density of states (DOS) pinned around the Fermi-level (EF) and the interpretation linked to their corresponding spin-polarised band structures signatures the well-known half-metallic nature. Subsequently, the transport properties especially the value of figure of merit (ZT) equals to unity (1) along the selected chemical potential range at different temperatures. The summed-up properties and the overall tendency triggers the possibility of these materials to register their extending applications in spintronics, thermoelectrics, nanoengineering, and radioisotope generator perspectives.https://doi.org/10.1038/s41598-022-22070-x |
| spellingShingle | Saveer Ahmad Khandy Dinesh C. Gupta DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure Scientific Reports |
| title | DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure |
| title_full | DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure |
| title_fullStr | DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure |
| title_full_unstemmed | DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure |
| title_short | DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure |
| title_sort | dft analogue of prospecting the spin polarised properties of layered perovskites ba2ernbo6 and ba2tmnbo6 influenced by electronic structure |
| url | https://doi.org/10.1038/s41598-022-22070-x |
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