Frustrated Structural Instability in Superconducting Quasi-One-Dimensional K2Cr3As3

Taddei, Keith M.; Xing, Guangzong; Sun, Jifeng; Fu, Yuhao; Li, Yuwei; Zheng, Qiang; Sefat, Athena Safa; Singh, David J.; de la Cruz, Clarina

doi:10.1103/PHysRevLett.121.187002

Title: Frustrated Structural Instability in Superconducting Quasi-One-Dimensional $K_{2} {Cr}_{3} {As}_{3}$

Journal Article · Wed Oct 31 00:00:00 EDT 2018 · Physical Review Letters

DOI:https://doi.org/10.1103/PHysRevLett.121.187002· OSTI ID:1480601

^[1]; Xing, Guangzong ^[2]; Sun, Jifeng ^[2]; Fu, Yuhao ^[2]; Li, Yuwei ^[2];

^[1];

^[1]; Singh, David J. ^[2];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0019114

OSTI ID:: 1480601

Alternate ID(s):: OSTI ID: 1480166

Journal Information:: Physical Review Letters, Vol. 121, Issue 18; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 16 works

Citation information provided by
Web of Science

References (51)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/PhysRevLett.21.1748	journal	December 1968
Pairing Mechanism in Fe-Based Superconductors Chubukov, Andrey Annual Review of Condensed Matter Physics, Vol. 3, Issue 1 https://doi.org/10.1146/annurev-conmatphys-020911-125055	journal	March 2012
Unconventional superconductivity Stewart, G. R. Advances in Physics, Vol. 66, Issue 2 https://doi.org/10.1080/00018732.2017.1331615	journal	April 2017
Rietveld refinement with spallation neutron powder diffraction data Von Dreele, R. B.; Jorgensen, J. D.; Windsor, C. G. Journal of Applied Crystallography, Vol. 15, Issue 6 https://doi.org/10.1107/S0021889882012722	journal	December 1982
PDFFIT , a program for full profile structural refinement of the atomic pair distribution function Proffen, Th.; Billinge, S. J. L. Journal of Applied Crystallography, Vol. 32, Issue 3 https://doi.org/10.1107/S0021889899003532	journal	June 1999
Structural, magnetic, thermal, and transport properties of $X_{8} {Ga}_{16} {Ge}_{30}$ $(X = E u, S r, Ba)$ single crystals Sales, B. C.; Chakoumakos, B. C.; Jin, R. Physical Review B, Vol. 63, Issue 24 https://doi.org/10.1103/PhysRevB.63.245113	journal	June 2001
Manifesto for a higher Tc Basov, D. N.; Chubukov, Andrey V. Nature Physics, Vol. 7, Issue 4 https://doi.org/10.1038/nphys1975	journal	April 2011
Superconductivity without phonons Monthoux, P.; Pines, D.; Lonzarich, G. G. Nature, Vol. 450, Issue 7173 https://doi.org/10.1038/nature06480	journal	December 2007
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
R factors in Rietveld analysis: How good is good enough? Toby, Brian H. Powder Diffraction, Vol. 21, Issue 1 https://doi.org/10.1154/1.2179804	journal	March 2006
Electronic structure of quasi-one-dimensional superconductor K2Cr3As3 from first-principles calculations Jiang, Hao; Cao, Guanghan; Cao, Chao Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep16054	journal	November 2015
NMR Investigation of the Quasi-One-Dimensional Superconductor $K_{2} {Cr}_{3} {As}_{3}$ Zhi, H. Z.; Imai, T.; Ning, F. L. Physical Review Letters, Vol. 114, Issue 14 https://doi.org/10.1103/PhysRevLett.114.147004	journal	April 2015
Unconventional superconductivity in heavy-fermion compounds White, B. D.; Thompson, J. D.; Maple, M. B. Physica C: Superconductivity and its Applications, Vol. 514 https://doi.org/10.1016/j.physc.2015.02.044	journal	July 2015
Reduced dimensionality and magnetic frustration in ${KCr}_{3} {As}_{3}$ Cao, Chao; Jiang, Hao; Feng, Xiao-Yong Physical Review B, Vol. 92, Issue 23 https://doi.org/10.1103/PhysRevB.92.235107	journal	December 2015
Local Orthorhombicity in the Magnetic $C_{4}$ Phase of the Hole-Doped Iron-Arsenide Superconductor ${Sr}_{1 - x} {Na}_{x} {Fe}_{2} {As}_{2}$ Frandsen, Benjamin A.; Taddei, Keith M.; Yi, Ming Physical Review Letters, Vol. 119, Issue 18 https://doi.org/10.1103/PhysRevLett.119.187001	journal	October 2017
Multiband One-Dimensional Electronic Structure and Spectroscopic Signature of Tomonaga-Luttinger Liquid Behavior in $K_{2} {Cr}_{3} {As}_{3}$ Watson, M. D.; Feng, Y.; Nicholson, C. W. Physical Review Letters, Vol. 118, Issue 9 https://doi.org/10.1103/PhysRevLett.118.097002	journal	March 2017
Ion-exchange synthesis and superconductivity at 8.6 K of $N a_{2} C r_{3} A s_{3}$ with quasi-one-dimensional crystal structure Mu, Qing-Ge; Ruan, Bin-Bin; Pan, Bo-Jin Physical Review Materials, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevMaterials.2.034803	journal	March 2018
Coupling of structure to magnetic and superconducting orders in quasi-one-dimensional $K_{2} {Cr}_{3} {As}_{3}$ Taddei, K. M.; Zheng, Q.; Sefat, A. S. Physical Review B, Vol. 96, Issue 18 https://doi.org/10.1103/PhysRevB.96.180506	journal	November 2017
The electromagnetic equations of the supraconductor London, F.; London, H. Proceedings of the Royal Society of London. Series A - Mathematical and Physical Sciences, Vol. 149, Issue 866, p. 71-88 https://doi.org/10.1098/rspa.1935.0048	journal	March 1935
Cluster spin-glass ground state in quasi-one-dimensional ${KCr}_{3} {As}_{3}$ Bao, Jin-Ke; Li, Lin; Tang, Zhang-Tu Physical Review B, Vol. 91, Issue 18 https://doi.org/10.1103/PhysRevB.91.180404	journal	May 2015
Superconductivity at 7.3 K in the 133-type Cr-based RbCr ₃ As ₃ single crystals Liu, Tong; Mu, Qing-Ge; Pan, Bo-Jin EPL (Europhysics Letters), Vol. 120, Issue 2 https://doi.org/10.1209/0295-5075/120/27006	journal	October 2017
ISODISPLACE : a web-based tool for exploring structural distortions Campbell, Branton J.; Stokes, Harold T.; Tanner, David E. Journal of Applied Crystallography, Vol. 39, Issue 4 https://doi.org/10.1107/S0021889806014075	journal	July 2006
Thermoelectric properties of thallium-filled skutterudites Sales, B. C.; Chakoumakos, B. C.; Mandrus, D. Physical Review B, Vol. 61, Issue 4 https://doi.org/10.1103/PhysRevB.61.2475	journal	January 2000
Strong-coupling electron-phonon superconductivity in noncentrosymmetric quasi-one-dimensional $K_{2} {Cr}_{3} {As}_{3}$ Subedi, Alaska Physical Review B, Vol. 92, Issue 17 https://doi.org/10.1103/PhysRevB.92.174501	journal	November 2015
Superconductivity and non-Fermi liquid behavior near a nematic quantum critical point Lederer, Samuel; Schattner, Yoni; Berg, Erez Proceedings of the National Academy of Sciences, Vol. 114, Issue 19 https://doi.org/10.1073/pnas.1620651114	journal	April 2017
ADDIE: ADvanced DIffraction Environment – a software environment for analyzing neutron diffraction data McDonnell, M. T.; Olds, D. P.; Page, K. L. Acta Crystallographica Section A Foundations and Advances, Vol. 73, Issue a1 https://doi.org/10.1107/S0108767317096325	journal	December 2017
Superconductivity and superfluidity (what was done and what was not) Ginzburg, Vitalii L. Physics-Uspekhi, Vol. 40, Issue 4 https://doi.org/10.1070/PU1997v040n04ABEH000230	journal	April 1997
Interpretation of atomic displacement parameters from diffraction studies of crystals Dunitz, Jack D.; Schomaker, Verner; Trueblood, Kenneth N. The Journal of Physical Chemistry, Vol. 92, Issue 4 https://doi.org/10.1021/j100315a002	journal	February 1988
Atomic Displacement Parameters and the Lattice Thermal Conductivity of Clathrate-like Thermoelectric Compounds Sales, B. C.; Chakoumakos, B. C.; Mandrus, D. Journal of Solid State Chemistry, Vol. 146, Issue 2 https://doi.org/10.1006/jssc.1999.8354	journal	September 1999
Theory of Superconductivity Bardeen, J.; Cooper, L. N.; Schrieffer, J. R. Physical Review, Vol. 108, Issue 5 https://doi.org/10.1103/PhysRev.108.1175	journal	December 1957
Superconductivity at 5 K in quasi-one-dimensional Cr-based ${KCr}_{3} {As}_{3}$ single crystals Mu, Qing-Ge; Ruan, Bin-Bin; Pan, Bo-Jin Physical Review B, Vol. 96, Issue 14 https://doi.org/10.1103/PhysRevB.96.140504	journal	October 2017
Correlation between superconductivity and bond angle of CrAs chain in non-centrosymmetric compounds A2Cr3As3 (A = K, Rb) Wang, Zhe; Yi, Wei; Wu, Qi Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep37878	journal	November 2016
Synthesis, crystal structure, and electrical and magnetic properties of BaMo 6 Te 6 : A novel reduced molybdenum telluride containing infinite chains of trans-face shared Mo 6 octahedra Gall, Philippe; Guizouarn, Thierry; Potel, Michel Journal of Solid State Chemistry, Vol. 220 https://doi.org/10.1016/j.jssc.2014.08.031	journal	December 2014
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
Peculiar properties of -chain-based superconductors Cao, Guang-Han; Bao, Jin-Ke; Tang, Zhang-Tu Philosophical Magazine, Vol. 97, Issue 8 https://doi.org/10.1080/14786435.2016.1273558	journal	December 2016
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
Links between the Crystal and Electronic Structure in the New Family of Unconventional Superconductors A ₂ Cr ₃ As ₃ (A = K, Rb, Cs) Alemany, Pere; Canadell, Enric Inorganic Chemistry, Vol. 54, Issue 16 https://doi.org/10.1021/acs.inorgchem.5b01207	journal	July 2015
Ferromagnetic Spin Fluctuation and Unconventional Superconductivity in ${Rb}_{2} {Cr}_{3} {As}_{3}$ Revealed by ${}^{75}{As}$ NMR and NQR Yang, J.; Tang, Z. T.; Cao, G. H. Physical Review Letters, Vol. 115, Issue 14 https://doi.org/10.1103/PhysRevLett.115.147002	journal	September 2015
The determination of the anisotropic thermal motion of atoms in crystals Cruickshank, D. W. J. Acta Crystallographica, Vol. 9, Issue 9 https://doi.org/10.1107/S0365110X56002035	journal	September 1956
Superconductivity of a Charged Boson Gas Schafroth, M. R. Physical Review, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRev.96.1149	journal	November 1954
The Challenge of Unconventional Superconductivity Norman, M. R. Science, Vol. 332, Issue 6026 https://doi.org/10.1126/science.1200181	journal	April 2011
What drives nematic order in iron-based superconductors? Fernandes, R. M.; Chubukov, A. V.; Schmalian, J. Nature Physics, Vol. 10, Issue 2 https://doi.org/10.1038/nphys2877	journal	January 2014
Magnetism in Quasi-One-Dimensional A ₂ Cr ₃ As ₃ (A=K,Rb) Superconductors Wu, Xian-Xin; Le, Cong-Cong; Yuan, Jing Chinese Physics Letters, Vol. 32, Issue 5 https://doi.org/10.1088/0256-307X/32/5/057401	journal	May 2015
Theory for superconductivity in alkali chromium arsenides A 2 Cr 3 As 3 (A = K, Rb, Cs) Zhou, Yi; Cao, Chao; Zhang, Fu-Chun Science Bulletin, Vol. 62, Issue 3 https://doi.org/10.1016/j.scib.2017.01.011	journal	February 2017
Magnetoelastic coupling in the phase diagram of Ba $_{1 - x}$ K $_{x}$ Fe $_{2}$ As $_{2}$ as seen via neutron diffraction Avci, S.; Chmaissem, O.; Goremychkin, E. A. Physical Review B, Vol. 83, Issue 17 https://doi.org/10.1103/PhysRevB.83.172503	journal	May 2011
Revisitation of superconductivity in K ₂ Cr ₃ As ₃ based on the six-band model Zhang, Li-Da; Wu, Xianxin; Fan, Heng EPL (Europhysics Letters), Vol. 113, Issue 3 https://doi.org/10.1209/0295-5075/113/37003	journal	February 2016
Effect of impurity scattering on superconductivity in K2Cr3As3 Liu, Yi; Bao, Jin-Ke; Zuo, Hao-Kun Science China Physics, Mechanics & Astronomy, Vol. 59, Issue 5 https://doi.org/10.1007/s11433-016-5788-6	journal	January 2016
${}^{133}{Cs}$ and ${}^{75}{As}$ NMR investigation of the normal metallic state of quasi-one-dimensional ${Cs}_{2} {Cr}_{3} {As}_{3}$ Zhi, Haizhao; Lee, Drake; Imai, Takashi Physical Review B, Vol. 93, Issue 17 https://doi.org/10.1103/PhysRevB.93.174508	journal	May 2016

Similar Records

Antiferromagnetic ordering and possible lattice response to dynamic uranium valence in

U_{3} O_{8}

Journal Article · Mon May 03 00:00:00 EDT 2021 · Physical Review B · OSTI ID:1480601

Miskowiec, Andrew J.; Spano, Tyler; Brubaker, Zach E.; +4 more

Frustrated Magnetism in Mott Insulating

(V_{1 - x} {Cr}_{x})_{2} O_{3}

Journal Article · Thu Feb 21 00:00:00 EST 2019 · Physical Review. X · OSTI ID:1480601

Leiner, J. C.; Jeschke, H. O.; Valentí, R.; +9 more

Tuning from frustrated magnetism to superconductivity in quasi-one-dimensional

{KCr}_{3} {As}_{3}

through hydrogen doping

Journal Article · Mon Dec 16 00:00:00 EST 2019 · Physical Review B · OSTI ID:1480601

Taddei, Keith M.; Sanjeewa, Liurukara D.; Lei, Bing-Hua; +5 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

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

Citation Formats

References (51)

Similar Records

Related Subjects

Title: Frustrated Structural Instability in Superconducting Quasi-One-Dimensional $K_{2} {Cr}_{3} {As}_{3}$