Dataset Information


Orbital ordering and magnetism in layered Perovskite Ruthenate Sr2RuO4.

ABSTRACT: Local density approximation plus on-site Coulomb interaction U electronic structure calculations reveal that layered perovskite oxide Sr2RuO4 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 - t2g recombined dxz?-?dyz orbital ordering on the Ru sublattice is obtained owing to the on-site Coulomb interaction U associated with the elongated RuO6 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.


PROVIDER: S-EPMC7184627 | BioStudies | 2020-01-01

SECONDARY ACCESSION(S): 10.7566/JPSJ.83.053701

REPOSITORIES: biostudies

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