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 (12)

• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Resonant Inelastic X-ray Scattering Studies of Elementary Excitations
• Kitaev-Heisenberg Model on Honeycomb Lattice: Possible Exotic Phases in Iridium Oxides $A_2$IrO${}_3$
• Mott physics and band topology in materials with strong spin-orbit interaction
• Theoretical and experimental evidence for a post-perovskite phase of MgSiO3 in Earth's D" layer
• Relevance of the Heisenberg-Kitaev model for the honeycomb lattice iridates A_2IrO_3
• 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
• First-principles study of the electronic structure and magnetism of CaIrO${}_3$
• Quasiparticle bands in cuprates by quantum chemical methods: towards an ab initio description of strong electron correlations
• Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides

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