Highly tunable magnetocrystalline anisotropy energy in Fe3+ -doped BaTiO3

Barker, Bradford A.; Pokhrel, Nabaraj; Hossain, Md Kamal; Inzani, Katherine; Griffin, Sinéad M.; Nowadnick, Elizabeth A.

Abstract

Magnetic dopants in ferroelectric oxide host materials provide a platform for electric field control of isolated spins, facilitated by tuning of the magnetocrystalline anisotropy energy (MCAE). We present first-principles calculations of the MCAE experienced by isolated Fe3+ dopants in the tetragonal, orthorhombic, and rhombohedral phases of the prototypical ferroelectric BaTiO3. We identify an order-of-magnitude decrease in the MCAE in the rhombohedral phase relative to the tetragonal and orthorhombic phases. We explain this dramatic decrease, as well as the formation of a spin-easy plane in the tetragonal phase and spin-easy axes in the orthorhombic and rhombohedral phases, using crystal field theory arguments. Building a superposition model from crystal field theory, we show how a set of simple criteria based on crystalline environment can be used to estimate the MCAE. We suggest this as a route to rapidly screen candidate ferroelectric hosts and magnetic dopants that possess phases with spin-easy axes and maximal MCAE tunability.

Citation

Barker, B. A., Pokhrel, N., Hossain, M. K., Inzani, K., Griffin, S. M., & Nowadnick, E. A. (2024). Highly tunable magnetocrystalline anisotropy energy in Fe3+ -doped BaTiO3. Physical Review B, 110(22), https://doi.org/10.1103/PhysRevB.110.224437

• Journal Article Type: Article
• Acceptance Date: Dec 13, 2024
• Online Publication Date: Dec 30, 2024
• Publication Date: Dec 30, 2024
• Deposit Date: Mar 19, 2025
• Publicly Available Date: Mar 27, 2025
• Journal: Physical Review B
• Print ISSN: 2469-9950
• Electronic ISSN: 2469-9969
• Publisher: American Physical Society
• Peer Reviewed: Peer Reviewed
• Volume: 110
• Issue: 22
• DOI: https://doi.org/10.1103/PhysRevB.110.224437
• Keywords: Electronic structure; Ferroelectricity; Magnetic anisotropy; Spin-orbit coupling; Spintronics
• Public URL: https://nottingham-repository.worktribe.com/output/46736494
• Publisher URL: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.110.224437