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Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4 by Ming, Xing; Autieri, Carmine; Yamauchi, Kunihiko; Picozzi, Silvia is a scholarly article available to read on EtoBox.

What is Role of Square Planar Coordination in the Magnetic Properties of Na4IrO4 about?

Iridates supply fertile grounds for unconventional phenomena and exotic electronic phases. With respect to well-studied octahedrally-coordinated iridates, we pay our attention to a rather unexplored iridate, Na4IrO4, showing an unusual square-planar coordination. The latter is key to rationalize the electronic structure and magnetic property of Na4IrO4, which is here explored by first-principles density functional theory and Monte Carlo simulations. Due to the uncommon square-planar crystal field, Ir 5d states adopt intermediate-spin state with double occupation of dz2 orbital, leading to a sizable local spin moment, at variance with many other iridates. The square-planar crystal field splitting is also crucial in opening a robust insulating gap in Na4IrO4, irrespective of the specific magnetic ordering or treatment of electronic correlations. Spin-orbit coupling plays a minor role in shaping the electronic structure, but leads to a strong magnetocrystalline anisotropy. The easy axis perpendicular to the IrO4 plaquette, well explained using perturbation theory, is again closely related to the square-planar coordination. Finally, the large single-ion anisotropy suppresses the spin f

Author

Ming, Xing; Autieri, Carmine; Yamauchi, Kunihiko; Picozzi, Silvia

Published

2017

Language

EN