AI Article Synopsis
- Layered perovskite oxide SrRuO exhibits a ferromagnetic (FM) half-metallic ground state that is nearly equal in energy to an antiferromagnetic (AFM) phase, which helps explain observed spin fluctuations.
- The electronic structure calculations reveal a unique dumbbell-shaped orbital ordering on the Ru sublattice, influenced by on-site Coulomb interactions related to the elongated RuO octahedron.
- The robustness of this orbital ordering, despite variations in spin-orbit interactions and surface terminations, highlights the significance of on-site Coulomb correlation in understanding the magnetic properties of SrRuO.
Article Abstract
Local density approximation plus on-site Coulomb interaction U electronic structure calculations reveal that layered perovskite oxide SrRuO exhibits the ferromagnetic (FM) half-metallic ground state, which is nearly degenerate with the antiferromagnetic (AFM) phase with a slightly higher total energy. The nearly degenerate FM/AFM total energies provide a reasonable explanation for the experimentally observed spin-fluctuation. In addition, a dumbbell-shape 4d - t recombined d - d orbital ordering on the Ru sublattice is obtained owing to the on-site Coulomb interaction U associated with the elongated RuO octahedron local structure. The discovered orbital ordering is robust against the spin-orbit interaction as well as the surface terminations. Our findings unravel the on-site Coulomb correlation as the driving force of the Ru-4d orbital ordering as well as the inherent magnetic degeneracy.
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Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7184627 | PMC |
| http://dx.doi.org/10.1038/s41598-020-63415-8 | DOI Listing |
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