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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.)

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

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Lacerda, Luis Henrique da Silveira [1] ; de Lazaro, Sergio Ricardo [2, 3]
Total Authors: 2
[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
Total Affiliations: 3
Document type: Journal article
Source: Journal of the American Ceramic Society; v. 103, n. 10, SI JUN 2020.
Web of Science Citations: 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)

FAPESP's process: 16/23891-6 - Computer modeling of condensed matter
Grantee:Alex Antonelli
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential
Grantee:Luis Henrique da Silveira Lacerda
Support Opportunities: Scholarships in Brazil - Post-Doctoral