Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations

Autor(es)

Santos, Samuel S. M. ^[1] ; Marcondes, Michel L. ^[2] ; Miranda, Ivan P. ^[2] ; Rocha-Rodrigues, Pedro ^[1] ; Assali, Lucy V. C. ^[2] ; Lopes, Armandina M. L. ^[1] ; Petrilli, Helena M. ^[2] ; Araujo, Joao P. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Porto, Inst Phys Adv Mat Nanotechnol & Photon, Fac Ciencias, IFIMUP, Dept Fis & Astron, Rua Campo Alegre 687, P-4169007 Porto - Portugal

^[2] Univ Sao Paulo, Inst Fis, Rua Matao 1371, BR-05508090 Sao Paulo, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MATERIALS CHEMISTRY C; v. 9, n. 22 JUN 14 2021.
• Citações Web of Science: 0

Resumo

An ab initio study of several hybrid improper ferroelectric (HIF) materials in the Ruddlesden-Popper phases and double perovskite structures is here presented. The focus is on the correlation between the electric field gradient at several nuclear sites (EFG) and the spontaneous electric polarization. As observed in some proper ferroelectrics, we found that the EFG tensor components, along possible switching paths to invert the polarization, are interchangeable between the ferroelectric and paraelectric phases in the HIF AA(2)'B2O7 and AA ` B2O6 (A, A ` = Ca, Cd and B = Mn, Ti) compounds. The results indicate that the relationship between the main continuous component of the EFG tensor and the electric polarization, even at sites without inversion symmetry, is primarily quadratic. Moreover, the claimed linear correlation was not observed. These results open a route to analyze the local octahedral distortions that underline HIF materials' functional multiferroic properties. (AU)

• Processo FAPESP: 19/07661-9 - Instabilidades de rede funcionais em perovskitas naturalmente estruturadas
• Beneficiário: Michel Lacerda Marcondes dos Santos
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 18/07760-4 - Instabilidades de rede funcionais em perovskitas naturalmente estruturadas
• Beneficiário: Helena Maria Petrilli
• Modalidade de apoio: Auxílio à Pesquisa - Regular