Cadmium-based ferroelectrics with the Ruddlesden-Popper and double perovskite structures: a theoretical study

Autor(es)

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

Afiliação do(s) autor(es)

^[1] Univ Sao Paulo, Inst Fis, Rua Matao 1371, BR-05508090 Sao Paulo, SP - Brazil

^[2] Univ Porto, Inst Phys Adv Mat Nanotechnol & Photon, Dept Fis & Astron, IFIMUP, Fac Ciencias, Rua Campo Alegre 687, P-4169007 Porto - Portugal

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MATERIALS CHEMISTRY C; v. 8, n. 41, p. 14570-14578, NOV 7 2020.
• Citações Web of Science: 3

Resumo

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. (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