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Probing Ca 3 Ti 2 O 7 crystal structure at the atomic level: Insights from perturbed angular correlation spectroscopy and ab initio studies
Univ Porto, Inst Phys Adv Mat Nanotechnol & Photon, Dept Fis & Astron, Fac Ciencias,IFIMUP, Rua Campo Alegre 687, P-4169007 Porto, Portugal..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0003-1018-9647
Univ Sao Paulo, Escola Politecn, BR-05508010 Sao Paulo, SP, Brazil..
Univ Porto, Inst Phys Adv Mat Nanotechnol & Photon, Dept Fis & Astron, Fac Ciencias,IFIMUP, Rua Campo Alegre 687, P-4169007 Porto, Portugal..
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2024 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 109, no 22, article id 224101Article in journal (Refereed) Published
Abstract [en]

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 3 Ti 2 O 7 , a hybrid improper ferroelectric. The experimental procedure, conducted at ISOLDE, 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 A 2 1 am symmetry to an orthorhombic Acaa symmetry in the Ca 3 Ti 2 O 7 crystal lattice, disagreeing with the frequently reported avalanche structural transition from the polar A 2 1 am phase to the aristotype I 4 / mmm phase. Moreover, the EFG temperature dependency, within the A 2 1 am temperature stability, is shown to be sensitive to the recently proposed Ca 3 Ti 2 O 7 ferroelectric polarization decrease within the 500-800 K temperature range.

Place, publisher, year, edition, pages
American Physical Society, 2024. Vol. 109, no 22, article id 224101
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Condensed Matter Physics
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URN: urn:nbn:se:uu:diva-533102DOI: 10.1103/PhysRevB.109.224101ISI: 001240485200006OAI: oai:DiVA.org:uu-533102DiVA, id: diva2:1877095
Available from: 2024-06-25 Created: 2024-06-25 Last updated: 2024-06-25Bibliographically approved

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Miranda, Ivan P.

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