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|Title:||A broad theoretical investigation of R‐3, R3c, and R‐3c polymorphs of FeCrO3|
|Author:||Lacerda, Luis Henrique da Silveira|
Lazaro, Sergio Ricardo de
|Abstract:||The FeCrO3 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, the R3c phase of the FeCrO3 has presented a multiferroic behavior, since a magnetoelectric coupling is expected. From all the results exposed in this work, we propose that the FeCrO3 material can be suggested as a high‐level candidate for technological purposes|
|Editor:||American Ceramic Society|
|Appears in Collections:||IC - Artigos e Outros Documentos|
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