First-principles study of the electronic structure and magnetism of CaIrO${}_3$

Abstract

I study the electronic structure and magnetism of postperovskite CaIrO${}_3$ using first-principles calculations. The density functional calculations within the local density approximation without the combined effect of spin-orbit coupling and on-site Coulomb repulsion show the system to be metallic, which is in disagreement with the recent experimental evidences that show CaIrO${}_3$ to be an antiferromagnetic Mott insulator in the $J_{\text{eff}}$ = 1/2 state. However, when spin-orbit coupling is taken into account, the Ir $t_{2g}$ bands split into fully filled $J_{\text{eff}}$ = 3/2 bands and half-filled $J_{\text{eff}}$ = 1/2 bands. I find that spin-orbit coupling along with a modest on-site Coulomb repulsion opens a gap leading to a Mott insulating state. The ordering is antiferromagnetic along the c axis with total moments aligned antiparallel along the c axis and canted along the b axis.

Updated the text and figures to reflect the published version

References in corpus (5)

• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Strong spin-orbit coupling effects on the Fermi surface of Sr2RuO4 and Sr2RhO4
• Microscopic study of spin-orbit-induced Mott insulator in Ir oxides
• Coulomb-Enhanced Spin-Orbit Splitting: The Missing Piece in the Sr2RhO4 Puzzle

Cited by in corpus (13)

• Magnetism and electronic structure of La2ZnIrO6 and La2MgIrO6: candidate Jeff =1/2 Mott insulators
• CaIrO3: a Spin-Orbit Mott Insulator Beyond the jeff = 1/2 Ground State
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Effect of spin orbit coupling and Hubbard $U$ on the electronic structure of IrO${}_2$
• CaIrO3 post-perovskite, a j = 1/2 quasi-one-dimensional antiferromagnet
• Magnetic structural change of Sr2IrO4 upon Mn doping
• Metal-insulator transition in three-band Hubbard model with strong spin-orbit interaction
• Nature of the Insulating Ground State of the 5d PostPerovskite CaIrO3
• The electronic structure of NaIrO${}_3$, Mott insulator or band insulator?
• Crystal field splitting in Sr${}_{n+1}$Ir${}_n$O${}_{3n+1}$ ($n$ = 1, 2) iridates probed by x-ray Raman spectroscopy
• Persistent semi-metal-like nature of epitaxial perovskite CaIrO3 thin films
• Anisotropic Quantum Spin Hall Effect, Spin-Orbital Textures and Mott Transition
• Electronic Structure and magnetism in Ir based double-perovskite Sr${}_2$CeIrO${}_6$