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, Clarina de la Cruz
DOI 10.1103/PhysRevLett.121.187002 · Physical Review Letters
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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.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| K2Cr3As3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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