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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2402.09945 |
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| _version_ | 1866908557170966528 |
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| author | Rocha-Rodrigues, P. Miranda, I. P. Santos, S. S. M. Oliveira, G. N. P. Leal, T. Marcondes, M. L. Correia, J. G. Assali, L. V. C. Petrilli, H. M. Araújo, J. P. Lopes, A. M. L. |
| author_facet | Rocha-Rodrigues, P. Miranda, I. P. Santos, S. S. M. Oliveira, G. N. P. Leal, T. Marcondes, M. L. Correia, J. G. Assali, L. V. C. Petrilli, H. M. Araújo, J. P. Lopes, A. M. L. |
| contents | Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase in $Ca_3Ti_2O_7$, a hybrid improper ferroelectric. This procedure explores the unique features of a local probe environment approach by monitoring the evolution of the electric field gradient tensor at the calcium sites. The local environments, observed above 1057 K, confirm a structural phase transition from the $A2_1am$ symmetry to an orthorhombic $Acaa$ symmetry in the $Ca_3Ti_2O_7$ crystal lattice, disagreeing with the frequently reported avalanche structural transition from the polar $A2_1am$ phase to the aristotype $I4/mmm$ phase. Moreover, the EFG temperature dependency, within the $A2_1am$ temperature stability, is shown to be sensitive to the recently proposed $Ca_3Ti_2O_7$ ferroelectric polarization decrease within the 500-800~K temperature range. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2402_09945 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Probing $Ca_3Ti_2O_7$ crystal structure at the atomic level: Insights from $^{111m}Cd/^{111}Cd$ PAC spectroscopy and ab-initio studies Rocha-Rodrigues, P. Miranda, I. P. Santos, S. S. M. Oliveira, G. N. P. Leal, T. Marcondes, M. L. Correia, J. G. Assali, L. V. C. Petrilli, H. M. Araújo, J. P. Lopes, A. M. L. Materials Science Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase in $Ca_3Ti_2O_7$, a hybrid improper ferroelectric. This procedure explores the unique features of a local probe environment approach by monitoring the evolution of the electric field gradient tensor at the calcium sites. The local environments, observed above 1057 K, confirm a structural phase transition from the $A2_1am$ symmetry to an orthorhombic $Acaa$ symmetry in the $Ca_3Ti_2O_7$ crystal lattice, disagreeing with the frequently reported avalanche structural transition from the polar $A2_1am$ phase to the aristotype $I4/mmm$ phase. Moreover, the EFG temperature dependency, within the $A2_1am$ temperature stability, is shown to be sensitive to the recently proposed $Ca_3Ti_2O_7$ ferroelectric polarization decrease within the 500-800~K temperature range. |
| title | Probing $Ca_3Ti_2O_7$ crystal structure at the atomic level: Insights from $^{111m}Cd/^{111}Cd$ PAC spectroscopy and ab-initio studies |
| topic | Materials Science |
| url | https://arxiv.org/abs/2402.09945 |