Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies

Abstract

Using {\it ab initio} methods, we investigate the modification of the magnetic properties of the $m=2$ member of the strontium iridates Ruddlesden-Popper series Sr${}_{m+1}$Ir${}_m$O${}_{3m+1}$, bilayer Sr${}_3$Ir${}_2$O${}_7$, induced by epitaxial strain and oxygen vacancies. Unlike the single layer compound Sr${}_2$IrO${}_4$, which exhibits a robust in-plane magnetic order, the energy difference between in-plane and out-of-plane magnetic orderings in Sr${}_3$Ir${}_2$O${}_7$ is much smaller and it is expected that small external perturbations could induce magnetic transitions. Our results indicate that epitaxial strain yields a spin-flop transition, that is driven by the crossover between the intralayer $J_1$ and interlayer $J_2$ magnetic exchange interactions upon compressive strain. While $J_1$ is essentially insensitive to strain effects, the strength of $J_2$ changes by one order of magnitude for tensile strains $\ge$ 3~\%. In addition, our study clarifies that the unusual in-plane magnetic response observed in Sr${}_3$Ir${}_2$O${}_7$ upon the application of an external magnetic field originates from the canting of the local magnetic moments due to oxygen vacancies, which tilt the octahedral networks - thereby allowing for noncollinear spin configurations.

References in corpus (45)

• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• 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
• Calculations of Hubbard U from first-principles
• Bandwidth-Controlled Insulator-Metal Transition and Correlated Metallic State in 5$d$ Transition Metal Oxides Sr${}_{n+1}$Ir${}_n$O${}_{3n+1}$ ($n$=1, 2, and $\infty$)
• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Strain controlled oxygen vacancy formation and ordering in CaMnO${}_3$
• Fermi Arcs in a Doped Pseudospin-1/2 Heisenberg Antiferromagnet
• Observation of a $d$-wave gap in electron-doped Sr${}_2$IrO${}_4$
• Semimetal and Topological Insulator in Perovskite Iridates
• Collapse of the Mott gap and emergence of a nodal liquid in lightly doped Sr${}_2$IrO${}_4$
• Signature of high temperature superconductivity in electron doped Sr2IrO4
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Effective J=1/2 insulating state in Ruddlesden-Popper iridates: An LDA+DMFT study
• Giant Magnon Gap in Bilayer Iridate Sr3Ir2O7: Enhanced Pseudo-dipolar Interactions Near the Mott Transition
• Metal insulator transitions in perovskite SrIrO3 thin films
• Interplay between spin-orbit coupling and Hubbard interaction in SrIrO3 and related Pbnm perovskites
• Dimensionality Driven Spin-Flop Transition in Layered Iridates
• Tuning electronic structures via epitaxial strain in Sr2IrO4 thin films
• Coexistence of trapped and free excess electrons in SrTiO3
• Magnetic couplings, optical spectra, and spin-orbit exciton in 5d electron Mott insulator Sr2IrO4
• Dimensionality controlled Mott transition and correlation effects in single- and bi-layer perovskite iridates
• Imaging the evolution of metallic states in a spin-orbit interaction driven correlated iridate
• Strain-induced nonsymmorphic symmetry breaking and removal of Dirac semimetallic nodal line in an orthoperovskite iridate
• Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
• Tunable Semimetallic State in Compressive-strained SrIrO3 Films Revealed by Transport Behaviors
• Antiferromagnetic order and domains in Sr3Ir2O7 probed by x-ray resonant scattering
• Epitaxy-distorted spin-orbit Mott insulator in Sr2IrO4 thin films
• Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers
• Tuning Magnetic Coupling in Sr${}_2$IrO${}_4$ Thin Films with Epitaxial Strain
• Theory of magnetism and metal-insulator transition in layered perovskite iridates
• Ab initio determination of excitation energies and magnetic couplings in correlated, quasi two-dimensional iridates
• Weak antiferromagnetism of J_eff=1/2 band in bilayer iridate Sr3Ir2O7
• Spectroscopic evidence for polaronic behaviour of the strong spin-orbit insulator Sr${}_3$Ir${}_2$O${}_7$
• Crystal growth and intrinsic magnetic behavior of Sr${}_2$IrO${}_4$
• Magnetic structural change of Sr2IrO4 upon Mn doping
• Spin ordering and electronic texture in the bilayer iridate Sr${}_3$Ir${}_2$O${}_7$
• Mechanism of basal-plane antiferromagnetism in the spin-orbit driven iridate Ba2IrO4
• On the magnetic structure of Sr3Ir2O7: an x-ray resonant scattering study
• Structural investigation of the bilayer iridate Sr3Ir2O7
• Phonon-assisted optical excitation in the narrow bandgap Mott insulator Sr3Ir2O7
• Electron and hole doping in the relativistic Mott insulator Sr${}_2$IrO${}_4$: a first-principles study using band unfolding technique
• Substrate-tuning of correlated spin-orbit oxides
• Non-collinear vs collinear description of the Ir-based one-$t_{2g}$ -hole perovskite-related compounds: SrIrO${}_3$ and Sr${}_2$IrO${}_4$

Cited by in corpus (12)

• Dimensionality-strain phase diagram of strontium iridates
• The role of defects in the metal-insulator transition in VO${}_2$ and V${}_2$O${}_3$
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• Novel spin-orbit coupling driven emergent states in iridate-based heterostructures
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Strain-dependent Insulating State and Kondo Effect in Epitaxial SrIrO${}_3$ Films
• Precise control of $J_{\mathrm{eff}}=1/2$ magnetic properties in Sr${}_2$IrO${}_4$ epitaxial thin films by variation of strain and thin film thickness
• Epitaxial stabilization of Sr3Ir2O7 thin films
• Electronic and optical properties of La-doped Sr${}_3$Ir${}_2$O${}_7$ epitaxial thin-films
• Sr${}_3$Ir${}_2$O${}_7$F${}_2$: Topochemical conversion of a relativistic Mott state into a spin-orbit driven band insulator
• Electron doping in ${\text{Sr}}_3{\text{Ir}}_2{\text{O}}_7$: collapse of band gap and magnetic order
• Magnetism in artificial Ruddlesden-Popper iridates leveraged by structural distortions