Probing $Ca_3Ti_2O_7$ crystal structure at the atomic level: Insights from $^{111m}Cd/^{111}Cd$ PAC spectroscopy and ab-initio studies

التفاصيل البيبلوغرافية
العنوان: Probing $Ca_3Ti_2O_7$ crystal structure at the atomic level: Insights from $^{111m}Cd/^{111}Cd$ PAC spectroscopy and ab-initio studies
المؤلفون: 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.
سنة النشر: 2024
المجموعة: Condensed Matter
مصطلحات موضوعية: Condensed Matter - Materials Science
الوصف: 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.
نوع الوثيقة: Working Paper
URL الوصول: http://arxiv.org/abs/2402.09945
رقم الأكسشن: edsarx.2402.09945
قاعدة البيانات: arXiv