Exploration of trivial and non-trivial electronic phases and of collinear and non-collinear magnetic phases in low-spin d${}^5$ perovskites

Abstract

The $4d$ and $5d$ transition metal oxides have become important members of the emerging quantum materials family due to competition between onsite Coulomb repulsion ($U$) and spin-orbit coupling (SOC). Specifically, the systems with $d^5$ electronic configuration in an octahedral environment are found to be capable of posessing invariant semimetallic state and perturbations can lead to diverse magnetic phases. In this work, by formulating a multi-band Hubbard model and performing SOC tunable DFT+$U$ calculations on a prototype SrIrO${}_3$ and extending the analysis to other iso-structural and isovalent compounds, we present eight possible electronic and magnetic configurations in the $U$-SOC phase diagram that can be observed in the family of low-spin $d^5$ perovskites. They include the protected Dirac semimetal state, metal and insulator regimes, collinear and noncollinear spin ordering. The latter is explained through connecting hopping interactions to the rotation and tilting of the octahedra as observed in GdFeO${}_3$. Presence of several soft phase boundaries makes the family of $d^5$ perovskites an ideal platform to study electronic and magnetic phase transitions under external stimuli.

References in corpus (14)

• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Spin-Liquid State in the S = 1/2 Hyperkagome Antiferromagnet Na4Ir3O8
• On the Origin of Zigzag Magnetic Order in Iridium Oxide Na2IrO3
• Exact results for spin dynamics and fractionization in the Kitaev Model
• Interplay of Spin-Orbit Interactions, Dimensionality, and Octahedral Rotations in Semimetallic SrIrO${}_3$
• Monte Carlo study of an unconventional superconducting phase in Ir-oxide J_{eff}=1/2 Mott insulators induced by carrier doping
• Non-coplanar and counter-rotating incommensurate magnetic order stabilized by Kitaev interactions in $\gamma$-Li2IrO3
• Magnetic anisotropy in the Kitaev model systems Na2IrO3 and RuCl3
• Robustness of basal-plane antiferromagnetic order and the $J_{eff}=1/2$ state in single-layer iridate spin-orbit Mott insulators
• Pyrochlore electrons under pressure, heat and field: shedding light on the iridates
• Spiral order in the honeycomb iridate Li2IrO3
• Dimensionality-strain phase diagram of strontium iridates
• Spin excitations of a proximate Kitaev quantum spin liquid realized in Cu${}_2$IrO${}_3$
• Topological Crystalline Metal in Orthorhombic Perovskite Iridates

Cited by in corpus (1)

• Stabilization of A-site ordered perovskites and formation of spin-half antiferromagnetic lattice: CaCu${}_3$Ti${}_4$O${}_{12}$ and CaCu${}_3$Zr${}_4$O${}_{12}$