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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Author(s):
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]
Total Authors: 8
Affiliation:
[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
Total Affiliations: 2
Document type: Journal article
Source: JOURNAL OF MATERIALS CHEMISTRY C; v. 8, n. 41, p. 14570-14578, NOV 7 2020.
Web of Science Citations: 3
Abstract

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)

FAPESP's process: 19/07661-9 - Functional lattice instabilities in naturally layered perovskites
Grantee:Michel Lacerda Marcondes dos Santos
Support Opportunities: Scholarships in Brazil - Post-Doctoral
FAPESP's process: 18/07760-4 - Functional lattice instabilities in naturally layered perovskites
Grantee:Helena Maria Petrilli
Support Opportunities: Regular Research Grants