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Materials Data on Sr2IrO4 by Materials Project

Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ir octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr5Ir octahedra, edges with two equivalent OSr4Ir2 octahedra, and faces with eight OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗

Materials Data on Sr2IrO4 by Materials Project

Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗

Strain engineering of the charge and spin-orbital interactions in Sr2IrO4

In the high spin–orbit-coupled Sr 2 IrO 4 , the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions. We use epitaxial strain to modify the Ir–O bond geometry in Sr 2 IrO 4 and perform momentum-dependent resonant inelastic X-ray scattering (RIXS) at the metal and at the ligand sites to unveil the response of the low-energy elementary excitations. Furthermore, we observe that the pseudospin-wave dispersion for tensile-strained Sr 2 IrO 4 films displays large softening along the [h,0] direction, while along the [h,h] direction it shows hardening. This evolution reveals a renormalization of the magnetic interactions caused by a strain-driven cross-over from anisotropic to isotropic interactions between the magnetic moments. Moreover, we detect dispersive electron–hole pair excitations which shift to lower (higher) energies upon compressive (tensile) strain, manifesting a reduction (increase) in the size of the charge gap. This behavior shows an intimate coupling between charge excitations and lattice distortions in Sr 2 IrO 4 , originating from the modified hopping elements between the t 2g orbitals. Our work highlights the central role played by the lattice degrees of freedom in determining both the pseudospin and charge excitations of Sr 2 IrO 4 and provides valuable information toward the control of the ground state of complex oxides in the presence of high spin–orbit coupling.

36 MATERIALS SCIENCE↗

Pseudospin-lattice coupling and electric control of the square-lattice iridate Sr2IrO4

Sr 2 IrO 4 is an archetypal spin-orbit-coupled Mott insulator and has been extensively studied in part because of a wide range of predicted states. Limited experimental characterization of these states thus far brings to light the extraordinary susceptibility of the physical properties to the lattice, particularly, the Ir-O-Ir bond angle. Here, we report a microscopic rotation of the IrO 6 octahedra below 50 K measured by single crystal neutron diffraction. Overall, this sharp lattice anomaly provides keys to understanding the anomalous low-temperature physics and a direct confirmation of a crucial role that the Ir-O-Ir bond angle plays in determining the ground state. Indeed, as also demonstrated in this study, applied electric current readily weakens the antiferromagnetic order via the straightening of the Ir-O-Ir bond angle, highlighting that even slight change in the local structure can disproportionately affect the physical properties in the spin-orbit-coupled system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Emergent interlayer magnetic order via strain-induced orthorhombic distortion in the 5 d Mott insulator Sr 2 IrO 4

In this letter, we report a La 2 CuO 4 -like interlayer antiferromagnetic order in Sr2IrO4 films with large orthorhombic distortion (>1.5%). The biaxial lattice strain in epitaxial heterostructures of Sr 2 IrO 4 /Ca 3 Ru 2 O 7 lowers the crystal symmetry of Sr 2 IrO 4 from tetragonal ($C_4$) to orthorhombic ($C_2$), guiding the Ir $5d J_{text{eff}}$ = 1/2 pseudospin moment parallel to the elongated b axis via magnetic anisotropy. From resonant x-ray scattering experiments, we observed an antiferromagnetic order in the orthorhombic Sr 2 IrO 4 film whose interlayer stacking pattern is inverted from that of the tetragonal Sr 2 IrO 4 crystal. This interlayer stacking is similar to that of the orthorhombic La 2 CuO 4 , implying that the asymmetric interlayer exchange interactions between $\textit{a}$ and $\textit{b}$ directions exceed the anisotropic interlayer pseudodipolar interaction. Our result suggests that strain-induced distortion can provide a delicate knob for tuning the long-range magnetic order in quasi-two-dimensional systems by evoking the competition between the interlayer exchange coupling and the pseudodipolar interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗