Surface and morphology investigation of FeCrO3 material in ilmenite-, corundum- and lithium niobate- polymorphs

Autor(es)

Lacerda, L. H. S. ^[1] ; Lazaro, Sergio Ricardo de ^[2]

Afiliação do(s) autor(es)

^[1] Univ Estadual Campinas, Campinas, SP - Brazil

^[2] Univ Estadual Ponta Grossa, Ponta Grossa, Parana - Brazil

• Tipo de documento: Artigo Científico
• Fonte: SURFACES AND INTERFACES; v. 22, FEB 2021.
• Citações Web of Science: 0

Resumo

The FeCrO3 material is a semiconductor and multiferroic material observed in nature as a mineral. Motivated by the small number of scientific works focused on the three known polymorphs (ilmenite, corundum, and R3c) for FeCrO3 and the exciting properties expected for its bulk phase, this work presents a well-carried DFT/B3LYP investigation of FeCrO3 surfaces. Moreover, a large set of crystal morphologies for different polymorphs was presented, with the properties of the crystalline shapes being determined by the exposed surfaces' features. In addition to the prediction of electronic, optical, photocatalytic, and magnetic properties of surfaces, the results also discuss the influence of oxygen vacancies on surface properties, giving valuable insights about surface magnetism, detailed aspects of surface energies, and potential applications for all predicted crystal shapes. This manuscript represents an essential guide for experimental scientists focused on FeCrO3-based development due to the high reliability of reported results. (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