Magnetic interaction induced splitting of bands in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds

• Published in: Journal of magnetism and magnetic materials Vol. 610; p. 172558
• Main Authors: Brito, D.M.S., Lima, A.F.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.11.2024
• Subjects: DFT calculations; Hexagonal manganites; Magnetic interactions; Splitting of bands; Magnetic interactions; Hexagonal manganites; Splitting of bands; DFT calculations
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2024.172558

•RMnO3 (R = Lu, Y, and Sc) compounds were studied using non-collinear spin DFT.•Different magnetic configurations of these compounds were simulated.•The band splitting is observed for some magnetic structures.•The ferromagnetic interplane coupling is a cause of band splitting.•Spin-orbit coupling also induces band splitting in some regions of the Brillouin zone. In this work, calculations using non-collinear spin density functional theory were performed to study the electronic band structures for different antiferromagnetic orders in hexagonal RMnO3 (R = Lu, Y, and Sc) compounds. These are an important class of multifunctional materials with interesting properties for various applications. By comparing the band structure of different magnetic configurations, it is observed that some of them exhibit band splitting that can be attributed to ferromagnetic interplane coupling. The energy splitting is significantly larger (331 meV) for the ScMnO3 compound, which probably has a higher interplane magnetic interaction. In addition, we report that the spin–orbit coupling also induces a splitting of bands in some regions of the Brillouin zone for those magnetic configurations with a weak magnetic moment along the hexagonal c-axis. These findings offer an intriguing insight into the topological characteristics of hexagonal manganites’ band structure, which was previously unexplored in existing literature. This discovery opens avenues for future investigations in this field.