Cadmium-based ferroelectrics with the Ruddlesden–Popper and double perovskite structures: a theoretical study
| Autor: | Helena M. Petrilli, I. P. Miranda, Samuel S. M. Santos, João P. Araújo, Armandina M. L. Lopes, Pedro Rocha-Rodrigues, Michel L. Marcondes, Lucy V. C. Assali |
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| Rok vydání: | 2020 |
| Předmět: |
Cadmium
Materials science chemistry.chemical_element 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Piezoelectricity Ferroelectricity 0104 chemical sciences Crystallography chemistry Octahedron Ab initio quantum chemistry methods Materials Chemistry Double perovskite 0210 nano-technology Polarization (electrochemistry) CÁDMIO |
| 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/d0tc03161e |
| Popis: | The effect of substituting Ca by Cd in several Ca3B2O7 Ruddlesden–Popper (RP) and double perovskite (DP) CaCdB2O6 systems, where B is Mn or Ti, is here deeply investigated through ab initio calculations. We show that these cation substitutions have a high impact on the ferroelectric properties in such perovskite-based ferroelectrics. Our results reveal the relations between octahedra rotations with the atomic displacements responsible for inducing large electrical polarization in hybrid improper ferroelectrics. We show that these chemical substitutions tailor ferroelectric properties and can be used to engineer RP and DP systems, increasing their applicability range as ferroelectric or piezoelectric materials. |
| Databáze: | OpenAIRE |
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