Probing <math><mrow><msub><mi>Ca</mi><mn>3</mn></msub><msub><mi>Ti</mi><mn>2</mn></msub><msub><mi>O</mi><mn>7</mn></msub></mrow></math> crystal structure at the atomic level: Insights from perturbed angular correlation spectroscopy and ab initio studies

• Tipo: Artigo em Revista Científica Internacional
• Data: 2024

Autores

Rocha-Rodrigues, P (Autor) Outra; Miranda, IP (Autor) Outra; Santos, SSM (Autor) Outra; Oliveira, GNP (Autor) FCUP; Leal, T (Autor) Outra; Marcondes, ML (Autor) Outra; Correia, JG (Autor) Outra; Assali, LVC (Autor) Outra; Petrilli, HM (Autor) Outra; Lopes, AML (Autor) Outra; Araújo, JP (Autor) Outra

Revista

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Título: PHYSICAL REVIEW B

Vol. 109

ISSN: 2469-9950

Indexação

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Outras Informações

ID Authenticus: P-012-R12

DOI: 10.1103/physrevb.109.224101

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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 12