CaIrO3 post-perovskite, a j = 1/2 quasi-one-dimensional antiferromagnet

Abstract

The 5d5 iridate CaIrO3 is isostructural with the post-perovskite phase of MgSiO3, recently shown to occur under extreme pressure in the lower Earth's mantle. It therefore serves as an analogue of post-perovskite MgSiO3 for a wide variety of measurements at ambient conditions or achievable with conventional multianvile pressure modules. By multireference configuration-interaction calculations we here provide essential information on the chemical bonding and magnetic interactions in CaIrO3. We predict a large antiferromagnetic superexchange of 120 meV along the c axis, the same size with the interactions in the cuprate superconductors, and ferromagnetic couplings smaller by an order of magnitude along a. CaIrO3 can thus be regarded as a j = 1/2 quasi-one-dimensional antiferromagnet. While this qualitatively agrees with the stripy magnetic structure proposed by resonant x-ray diffraction, the detailed microscopic picture emerging from our study, in particular, the highly uneven admixture of t2g components, provides a clear prediction for resonant inelastic x-ray scattering experiments.

References in corpus (4)

• Spin-Orbital Separation in the quasi 1D Mott-insulator Sr2CuO3
• Magnetically driven metal-insulator transition in NaOsO3
• Ab initio determination of excitation energies and magnetic couplings in correlated, quasi two-dimensional iridates
• Quasiparticle bands in cuprates by quantum chemical methods: towards an ab initio description of strong electron correlations

Cited by in corpus (8)

• Models and Materials for Generalized Kitaev Magnetism
• Slater Insulator in Iridate Perovskites with Strong Spin-Orbit Coupling
• Density matrix renormalization group study of a three-orbital Hubbard model with spin-orbit coupling in one dimension
• Persistent semi-metal-like nature of epitaxial perovskite CaIrO3 thin films
• First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
• A Poor Man's Derivation of Quantum Compass-Heisenberg Interaction: Superexchange Interaction in J-J Coupling Scheme
• $J_1$-$J_2$ square lattice antiferromagnetism in the orbitally quenched insulator MoOPO${}_4$
• Mott insulator-to-metal transition in yttrium-doped CaIrO3