Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3

Keith M. Taddei, Guangzong Xing, Jifeng Sun, Yuhao Fu, Yuwei Li, Qiang Zheng, Athena S. Sefat, David J. Singh, and Clarina de la Cruz
Phys. Rev. Lett. 121, 187002 – Published 31 October 2018
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Abstract

We present density functional theory and neutron total scattering studies on quasi-one-dimensional superconducting K2Cr3As3 revealing a frustrated structural instability. Our first principles calculations find a significant phonon instability, which, under energy minimization, corresponds to a frustrated orthorhombic distortion. In neutron diffraction studies we find large atomic displacement parameters with anomalous temperature dependencies, which result from highly localized orthorhombic distortions of the CrAs sublattice and coupled K displacements. These results suggest a more complex phase diagram than previously assumed for K2Cr3As3 with subtle interplays of structure, electron-phonon, and magnetic interactions.

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  • Received 9 May 2018

DOI:https://doi.org/10.1103/PhysRevLett.121.187002

© 2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Keith M. Taddei1,*, Guangzong Xing2, Jifeng Sun2, Yuhao Fu2, Yuwei Li2, Qiang Zheng3, Athena S. Sefat3, David J. Singh2,†, and Clarina de la Cruz1

  • 1Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 2Department of Physics and Astronomy, University of Missouri, Missouri 65211, USA
  • 3Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA

  • *Corresponding author. taddeikm@ornl.gov
  • Corresponding author. singhdj@missouri.edu

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Issue

Vol. 121, Iss. 18 — 2 November 2018

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