Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results
Abstract Herein, we have first reported the intrinsic properties, including structural, mechanical, electronic, magnetic, thermal, and transport properties of XTiBr3 (X = Rb, Cs) halide perovskites within the simulation scheme of density functional theory as integrated into Wien2k. First and foremos...
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| Format: | Article |
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Nature Portfolio
2023-06-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-34047-5 |
| _version_ | 1797806717493313536 |
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| author | Vishal Shivhare Saveer Ahmad Khandy Dinesh C. Gupta |
| author_facet | Vishal Shivhare Saveer Ahmad Khandy Dinesh C. Gupta |
| author_sort | Vishal Shivhare |
| collection | DOAJ |
| description | Abstract Herein, we have first reported the intrinsic properties, including structural, mechanical, electronic, magnetic, thermal, and transport properties of XTiBr3 (X = Rb, Cs) halide perovskites within the simulation scheme of density functional theory as integrated into Wien2k. First and foremost, the structural stability in terms of their ground state energies has been keenly evaluated from their corresponding structural optimizations, which advocate that XTiBr3 (X = Rb, Cs) has a stable ferromagnetic rather than the competing non-magnetic phase. Later on, the electronic properties have been computed within the mix of two applied potential schemes like Generalized Gradient Approximation (GGA) along with Trans-Bhala modified Becke Johnson (TB-mBJ), which thoroughly addresses the half-metallic behaviour with spin-up as metallic and in contrast to opposite spin-down channel signatures the semiconducting behaviour. Furthermore, the spin-splitting seen from their corresponding spin-polarised band structures offers a net magnetism of 2 µB which lends their opportunities to unlock the application branch of spintronics. In addition, these alloys have been characterised to show their mechanical stability describing the ductile feature. Moreover, phonon dispersions decisively certify the dynamical stability within the density functional perturbation theory (DFPT) context. Finally, the transport and thermal properties predicted within their specified packages have also been forwarded in this report. |
| first_indexed | 2024-03-13T06:11:32Z |
| format | Article |
| id | doaj.art-7ab3e34ece144ea09beff9a33f45a10b |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-13T06:11:32Z |
| publishDate | 2023-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-7ab3e34ece144ea09beff9a33f45a10b2023-06-11T11:14:18ZengNature PortfolioScientific Reports2045-23222023-06-0113111410.1038/s41598-023-34047-5Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio resultsVishal Shivhare0Saveer Ahmad Khandy1Dinesh C. Gupta2Condensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityCondensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityCondensed Matter Theory Group, School of Studies in Physics, Jiwaji UniversityAbstract Herein, we have first reported the intrinsic properties, including structural, mechanical, electronic, magnetic, thermal, and transport properties of XTiBr3 (X = Rb, Cs) halide perovskites within the simulation scheme of density functional theory as integrated into Wien2k. First and foremost, the structural stability in terms of their ground state energies has been keenly evaluated from their corresponding structural optimizations, which advocate that XTiBr3 (X = Rb, Cs) has a stable ferromagnetic rather than the competing non-magnetic phase. Later on, the electronic properties have been computed within the mix of two applied potential schemes like Generalized Gradient Approximation (GGA) along with Trans-Bhala modified Becke Johnson (TB-mBJ), which thoroughly addresses the half-metallic behaviour with spin-up as metallic and in contrast to opposite spin-down channel signatures the semiconducting behaviour. Furthermore, the spin-splitting seen from their corresponding spin-polarised band structures offers a net magnetism of 2 µB which lends their opportunities to unlock the application branch of spintronics. In addition, these alloys have been characterised to show their mechanical stability describing the ductile feature. Moreover, phonon dispersions decisively certify the dynamical stability within the density functional perturbation theory (DFPT) context. Finally, the transport and thermal properties predicted within their specified packages have also been forwarded in this report.https://doi.org/10.1038/s41598-023-34047-5 |
| spellingShingle | Vishal Shivhare Saveer Ahmad Khandy Dinesh C. Gupta Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results Scientific Reports |
| title | Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results |
| title_full | Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results |
| title_fullStr | Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results |
| title_full_unstemmed | Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results |
| title_short | Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X = Rb, Cs) through ab-initio results |
| title_sort | probing the structural mechanical phonon thermal and transport properties of magnetic halide perovskites xtibr3 x rb cs through ab initio results |
| url | https://doi.org/10.1038/s41598-023-34047-5 |
| work_keys_str_mv | AT vishalshivhare probingthestructuralmechanicalphononthermalandtransportpropertiesofmagnetichalideperovskitesxtibr3xrbcsthroughabinitioresults AT saveerahmadkhandy probingthestructuralmechanicalphononthermalandtransportpropertiesofmagnetichalideperovskitesxtibr3xrbcsthroughabinitioresults AT dineshcgupta probingthestructuralmechanicalphononthermalandtransportpropertiesofmagnetichalideperovskitesxtibr3xrbcsthroughabinitioresults |