| Texto completo | |
| 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]
Número total de Autores: 8
|
| 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, IFIMUP, Dept Fis & Astron, Fac Ciencias, Rua Campo Alegre 687, P-4169007 Porto - Portugal
Número total de Afiliações: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF MATERIALS CHEMISTRY C; v. 9, n. 42 OCT 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
This paper presents ab initio calculations on stability properties and phase diagrams of Ca- and Cd-related hybrid improper ferroelectric materials, with the Ruddlesden-Popper (RP) and double perovskite (DP) structures. The results show that enthalpy relations favor the decomposition of Cd-based RP compounds, indicating that experimental synthesis may be nontrivial. Thus, pure Cd-related RP compounds are not stable. The RP Ca3B2O7 (B = Ti, Mn) systems, however, admit the incorporation of certain percentages of Cd replacing Ca, providing a possible route for tuning ferroelectric properties through chemical substitution. In addition, the stability results indicate that the Ca2TiO4 RP is not stable, in agreement with previous investigations. Searching for alternative stable phases, we found that the forsterite structure might be stable at room temperature and a new structure for this material. Moreover, the results reveal that the Cd-based DP CaCdTi2O6 is dynamically stable, therefore, a possible new hybrid improper ferroelectric. (AU) | |
| Processo FAPESP: | 18/07760-4 - Instabilidades de rede funcionais em perovskitas naturalmente estruturadas |
| Beneficiário: | Helena Maria Petrilli |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |
| 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 |