Structural evolution of the kagome superconductors A V3Sb5 (A = K, Rb, and Cs) through charge density wave order

Linus Kautzsch; Brenden R. Ortiz; Krishnanand Mallayya; Jayden Plumb; Ganesh Pokharel; Jacob P.C. Ruff; Zahirul Islam; Eun Ah Kim; Ram Seshadri; Stephen D. Wilson

doi:10.1103/PhysRevMaterials.7.024806

Structural evolution of the kagome superconductors A V3Sb5 (A = K, Rb, and Cs) through charge density wave order

Linus Kautzsch, Brenden R. Ortiz, Krishnanand Mallayya, Jayden Plumb, Ganesh Pokharel, Jacob P.C. Ruff, Zahirul Islam, Eun Ah Kim, Ram Seshadri, Stephen D. Wilson

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Abstract

The kagome superconductors KV3Sb5, RbV3Sb5, and CsV3Sb5 are known to display charge density wave (CDW) order which impacts the topological characteristics of their electronic structure. Details of their structural ground states and how they evolve with temperature are revealed here using single crystal x-ray crystallographic refinements as a function of temperature, carried out with synchrotron radiation. The compounds KV3Sb5 and RbV3Sb5 present 2×2×2 superstructures in the Fmmm space group with a staggered trihexagonal deformation of vanadium layers. CsV3Sb5 displays more complex structural evolution, whose details have been unravelled by applying machine learning methods to the scattering data. Upon cooling through the CDW transition, CsV3Sb5 displays a staged progression of ordering from a 2×2×1 supercell and a 2×2×2 supercell into a final 2×2×4 supercell that persists to T=11 K and exhibits an average structure where vanadium layers display both trihexagonal and Star of David patterns of deformations. Diffraction from CsV3Sb5 under pulsed magnetic fields up to μ0H=28 T suggest the real component of the CDW state is insensitive to external magnetic fields.

Original language	English
Article number	024806
Journal	Physical Review Materials
Volume	7
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevMaterials.7.024806
State	Published - Feb 2023
Externally published	Yes

Funding

S.D.W. acknowledges helpful discussions with T. Birol, R. Fernandes, and B. Yan. This work was supported by the National Science Foundation (NSF) through Enabling Quantum Leap: Convergent Accelerated Discovery Foundries for Quantum Materials Science, Engineering and Information (Q-AMASE-i): Quantum Foundry at UC Santa Barbara (Award No. DMR-1906325). The research made use of the shared facilities of the NSF Materials Research Science and Engineering Center at UC Santa Barbara (Award No. DMR- 1720256). The UC Santa Barbara MRSEC is a member of the Materials Research Facilities Network . This work is based upon research conducted at the Center for High Energy X-ray Sciences (CHEXS) which is supported by the National Science Foundation under Award No. DMR-1829070. The high-field pulsed magnet and a choke coil were installed at the Advanced Photon Source through a partnership with International Collaboration Center at the Institute for Materials Research (ICC-IMR) and Global Institute for Materials Research Tohoku (GIMRT) at Tohoku University. The development and use of X-TEC by K.M. and E.-A.K. was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. K.M. and E.-A.K. are supported in part by the Gordon and Betty Moore Foundation's EPiQS Initiative, Grant GBMF10436. .

Funders	Funder number
Materials Science, Engineering and Information
National Science Foundation
U.S. Department of Energy
Gordon and Betty Moore Foundation	GBMF10436
Basic Energy Sciences
University of California, Santa Barbara	DMR-1829070, DMR-1906325
Division of Materials Sciences and Engineering

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title = "Structural evolution of the kagome superconductors A V3Sb5 (A = K, Rb, and Cs) through charge density wave order",

abstract = "The kagome superconductors KV3Sb5, RbV3Sb5, and CsV3Sb5 are known to display charge density wave (CDW) order which impacts the topological characteristics of their electronic structure. Details of their structural ground states and how they evolve with temperature are revealed here using single crystal x-ray crystallographic refinements as a function of temperature, carried out with synchrotron radiation. The compounds KV3Sb5 and RbV3Sb5 present 2×2×2 superstructures in the Fmmm space group with a staggered trihexagonal deformation of vanadium layers. CsV3Sb5 displays more complex structural evolution, whose details have been unravelled by applying machine learning methods to the scattering data. Upon cooling through the CDW transition, CsV3Sb5 displays a staged progression of ordering from a 2×2×1 supercell and a 2×2×2 supercell into a final 2×2×4 supercell that persists to T=11 K and exhibits an average structure where vanadium layers display both trihexagonal and Star of David patterns of deformations. Diffraction from CsV3Sb5 under pulsed magnetic fields up to μ0H=28 T suggest the real component of the CDW state is insensitive to external magnetic fields.",

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Structural evolution of the kagome superconductors A V3Sb5 (A = K, Rb, and Cs) through charge density wave order

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