Spontaneous electric polarization and electric field gradient in hybrid improper ferroelectrics: insights and correlations
| Autor: | I. P. Miranda, Samuel S. M. Santos, João P. Araújo, Lucy V. C. Assali, Armandina M. L. Lopes, Helena M. Petrilli, Michel L. Marcondes, Pedro Rocha-Rodrigues |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Condensed matter physics FERROMAGNETISMO Ab initio 02 engineering and technology General Chemistry Dielectric 010402 general chemistry 021001 nanoscience & nanotechnology Polarization (waves) 01 natural sciences Ferroelectricity 0104 chemical sciences Polarization density Materials Chemistry Multiferroics Tensor 0210 nano-technology Electric field gradient |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 2050-7534 2050-7526 |
| DOI: | 10.1039/d1tc00989c |
| Popis: | 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 AA2'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. |
| Databáze: | OpenAIRE |
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