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Title: Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K 2 Cr 3 As 3

We present density functional theory and neutron total scattering studies on quasi-one-dimensional superconducting K 2Cr 3As 3 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. Furthermore, these results suggest a more complex phase diagram than previously assumed for K 2Cr 3As 3 with subtle interplays of structure, electron-phonon, and magnetic interactions.
Authors:
ORCiD logo [1] ;  [2] ;  [2] ;  [2] ;  [2] ; ORCiD logo [1] ; ORCiD logo [1] ;  [2] ; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 121; Journal Issue: 18; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1480601

Taddei, Keith M., Xing, Guangzong, Sun, Jifeng, Fu, Yuhao, Li, Yuwei, Zheng, Qiang, Sefat, Athena Safa, Singh, David J., and de la Cruz, Clarina. Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3. United States: N. p., Web. doi:10.1103/PHysRevLett.121.187002.
Taddei, Keith M., Xing, Guangzong, Sun, Jifeng, Fu, Yuhao, Li, Yuwei, Zheng, Qiang, Sefat, Athena Safa, Singh, David J., & de la Cruz, Clarina. Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3. United States. doi:10.1103/PHysRevLett.121.187002.
Taddei, Keith M., Xing, Guangzong, Sun, Jifeng, Fu, Yuhao, Li, Yuwei, Zheng, Qiang, Sefat, Athena Safa, Singh, David J., and de la Cruz, Clarina. 2018. "Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3". United States. doi:10.1103/PHysRevLett.121.187002.
@article{osti_1480601,
title = {Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3},
author = {Taddei, Keith M. and Xing, Guangzong and Sun, Jifeng and Fu, Yuhao and Li, Yuwei and Zheng, Qiang and Sefat, Athena Safa and Singh, David J. and de la Cruz, Clarina},
abstractNote = {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. Furthermore, these results suggest a more complex phase diagram than previously assumed for K2Cr3As3 with subtle interplays of structure, electron-phonon, and magnetic interactions.},
doi = {10.1103/PHysRevLett.121.187002},
journal = {Physical Review Letters},
number = 18,
volume = 121,
place = {United States},
year = {2018},
month = {10}
}

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