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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. All K–F bond lengths are 2.88 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.98–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All K–F bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.92 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.96–2.20 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCuF3 by Materials Project

KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.88 Å) and four longer (2.92 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.93–2.20 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

KCuF3 KPZ data repository

Data repository for 'Detection of Kardar-Parisi-Zhang hydrodynamics in a quantum Heisenberg spin-1/2 chain'. Data taken on KCuF3 on SEQUOIA spectrometer at ORNL's SNS.

1D spin chain↗
DOE OSTI2026

Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor

Superdiffusive spin transport in the one-dimensional (1D) Heisenberg model is a key theoretical discovery in nonequilibrium quantum many-body physics. Although extensively studied in 1D systems, the breakdown and sustenance of superdiffusion in two-dimensional (2D) lattices with integrability-breaking terms, as found in real materials, remains an open question. To address this, we develop a toy model that extends the 1D Heisenberg model with a representative set of 2D interaction types and tunable strengths. Our model exhibits varying degrees of superdiffusion breakdown depending on the interaction type, spanning ballistic to diffusive regimes. We establish and justify a hierarchy of 2D interactions based on their resilience against superdiffusion breakdown: Heisenberg >𝑋⁢𝑋 > Ising. This precise control over the superdiffusive behavior also enables rigorous benchmarking of quantum hardware, and our simulations on IBM's Heron devices confirm the hardware's ability to accurately capture these many-body nonequilibrium phenomena. Overall, our results are relevant not only to simulating superdiffusion in real materials, such as the 1D Heisenberg compound KCuF3, which contains modest nonintegrable 2D terms, but also to extending superdiffusive behavior to larger 2D qubit lattices and other 2D materials.

Alagarsamy Manikandan, Keerthi Kumaran [ORNL]↗