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A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO3

Texto completo
Lacerda, Luis Henrique da Silveira [1] ; de Lazaro, Sergio Ricardo [2, 3]
Número total de Autores: 2
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Campinas, SP - Brazil
[2] Univ Estadual Ponta Grossa, Ponta Grossa, Parana - Brazil
[3] Univ Estadual Ponta Grossa, Ponta Grossa, Parana, Brazil.Lacerda, Luis Henrique da Silveira, Univ Estadual Campinas, Campinas, SP - Brazil
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: Journal of the American Ceramic Society; v. 103, n. 10, SI JUN 2020.
Citações Web of Science: 0

The FeCrO(3)is a semiconductor founded in nature as a mineral. Such material exists in three different polymorphs whose properties have been few studied. Therefore, this work has performed a broad computational investigation based on a DFT approach aiming to present the nonreported properties; such as optoelectronic, photocatalytic, and phase stability under pressure. The results have indicated that the magnetic properties of the bulk for the three polymorphs present an antiferromagnetic overall ordering, being the residual magnetism experimentally reported caused by a morphology magnetization and not by a specific surface outcrop. Likewise, as electronic as photocatalytic properties predictions have suggested a bandgap in agreement to interest for applications in chemical processes; however, but the corundum phase has shown a significant photocatalytic activity due to charge carriers' stability. In particular, theR3cphase of the FeCrO(3)has presented a multiferroic behavior, since a magnetoelectric coupling is expected. From all the results exposed in this work, we propose that the FeCrO(3)material can be suggested as a high-level candidate for technological purposes. (AU)

Processo FAPESP: 16/23891-6 - Modelagem computacional da matéria condensada
Beneficiário:Alex Antonelli
Modalidade de apoio: Auxílio à Pesquisa - Temático
Processo FAPESP: 20/03780-0 - Estudo teórico-computacional de materiais semicondutores com potencial fotocatalítico
Beneficiário:Luis Henrique da Silveira Lacerda
Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado