Enhanced d0 ferromagnetism via carbon doping in rare-earth sesquioxides: DFT prediction

• Published in: Journal of magnetism and magnetic materials Vol. 563; p. 169910
• Main Authors: Bezzine, K., Benayad, N., Djermouni, M., Kacimi, S., Zaoui, A.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2022
• Subjects: Density of states; DFT; GGA; Magnetic stability; RKKY-like interaction; Spin density; Superexchange coupling; GGA; Density of states; DFT; Magnetic stability; Superexchange coupling; Spin density; RKKY-like interaction
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2022.169910

•New possible DMS: carbon-doped RE2O3 (RE = Sc, Y, and Lu) are calculated using DFT-GGA formalism.•The significance of the distance between impurity atoms to define the magnetic order has been examined.•An indirect exchange coupling compensated by localized hole-mediate exchange interaction has been proposed as the best model to explain the origin of ferromagnetism in these materials.•Using MFA approximation, possible room-temperature ferromagnetism is predicted in carbon-doped RE2O3. In this study, a new possible diluted magnetic semiconductor (DMS) with d0 ferromagnetism was predicted. RE2O3 compounds (RE = Sc, Y, and Lu) doped with a nonmagnetic impurity (carbon) are investigated using density functional theory. It was found that Sc2O2.875C0.125 and Lu2O2.875C0.125 are similar to the recently predicted room-temperature DMS in Y2O2.875C0.125 [Phys. Rev. B 97, 184,411 (2018)]; while, both show an enhanced Curie temperature. An RKKY-like interaction with indirect exchange interaction is assumed to induce ferromagnetic coupling in these materials. The calculations in this work also suggest that the Lu2O2.875C0.125 compound has an extended magnetism compared to other studied compounds because the carbon-cluster configuration (case 1) is less favorable. The findings of this study suggest that carbon-doped Lu2O3 would be the best candidate for spintronic devices.