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

• Type: Article in International Scientific Journal
• Date: 2021

Authors

Santos, SSM (Author) FCUP; Marcondes, ML (Author) Other; Miranda, IP (Author) Other; Rocha Rodrigues, P (Author) Other; Assali, LVC (Author) Other; Lopes, AML (Author) FCUP; Petrilli, HM (Author) Other; araujo, j. p. (Author) FCUP

Journal

Title: Journal of Materials Chemistry C

Vol. 9

Pages: 7005-7013

ISSN: 2050-7526

Publisher: Royal Society of Chemistry

Indexing

ISI Web of Knowledge - 2 Citations

Other information

Authenticus ID: P-00T-ZCP

DOI: 10.1039/d1tc00989c

Abstract (EN): 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 9