Correlated disorder-to-order crossover in the local structure of KxFe2-ySe2-zSz

Mangelis, P.; Koch, R. J.; Lei, H.; Neder, R. B.; McDonnell, M. T.; Feygenson, M.; Petrovic, C.; Lappas, A.; Bozin, E. S.

doi:10.1103/PhysRevB.100.094108

Title: Correlated disorder-to-order crossover in the local structure of $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$

Journal Article · Mon Sep 16 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.100.094108· OSTI ID:1560003

Mangelis, P. ^[1];

^[2]; Lei, H. ^[2]; Neder, R. B. ^[3]; McDonnell, M. T. ^[4]; Feygenson, M. ^[4]; Petrovic, C. ^[2]; Lappas, A. ^[1]; Bozin, E. S. ^[2]

Inst. of Electronic Structure and Laser (IESL) of the Foundation for Research and Technology – Hellas (FORTH), Heraklion (Greece)
Brookhaven National Lab. (BNL), Upton, NY (United States). Condensed Matter Physics and Materials Science Dept.
Friedrich-Alexander-Univ. Erlangen-Nürnberg, Erlangen (Germany)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here, a detailed account of the local atomic structure and disorder at 5 K across the phase diagram of the high-temperature superconductor $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$ ( 0 ≤ z ≤ 2) is obtained from neutron total scattering and associated atomic pair distribution function (PDF) approaches. Various model-independent and model-dependent aspects of the analysis reveal a high level of structural complexity on the nanometer length scale. Evidence is found for considerable disorder in the c-axis stacking of the $${\mathrm{FeSe}}_{1{-}x}{\mathrm{S}}_{x}$$ slabs without observable signs of turbostratic character of the disorder. In contrast to the related FeCh (Ch = S, Se)-type superconductors, substantial Fe-vacancies are present in $${\mathrm{K}}_{x}{\mathrm{Fe}}_{2{-}y}{\mathrm{Se}}_{2{-}z}{\mathrm{S}}_{z}$$ deemed detrimental for superconductivity when ordered. Our study suggests that the distribution of vacancies significantly modifies the iron-chalcogen bond-length distribution, in agreement with observed evolution of the PDF signal. A crossoverlike transition is observed at a composition of z ≈ 1 , from a correlated disorder state at the selenium end to a more vacancy-ordered (VO) state closer to the sulfur end of the phase diagram. The S-content-dependent measures of the local structure are found to exhibit distinct behavior on either side of this crossover, correlating well with the evolution of the superconducting state to that of a magnetic semiconductor toward the z ≈ 2 end. The behavior reinforces the idea of the intimate relationship of correlated Fe-vacancy order in the local structure and the emergent electronic properties.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: SC0012704; AC05-00OR22725

OSTI ID:: 1560003

Alternate ID(s):: OSTI ID: 1562169; OSTI ID: 1651391

Report Number(s):: BNL-212045-2019-JAAM; PRBMDO; TRN: US2000441

Journal Information:: Physical Review B, Vol. 100, Issue 9; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 4 works

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References (60)

Phase transition, superstructure and physical properties of K ₂ Fe ₄ Se ₅ Song, Y. J.; Wang, Z.; Wang, Z. W. EPL (Europhysics Letters), Vol. 95, Issue 3 https://doi.org/10.1209/0295-5075/95/37007	journal	July 2011
Electronic and magnetic phase diagram in KxFe2-ySe2 superconductors Yan, Y. J.; Zhang, M.; Wang, A. F. Scientific Reports, Vol. 2, Issue 1 https://doi.org/10.1038/srep00212	journal	January 2012
Unconventional electronic reconstruction in undoped $(Ba, Sr) {Fe}_{2} {As}_{2}$ across the spin density wave transition Yi, M.; Lu, D. H.; Analytis, J. G. Physical Review B, Vol. 80, Issue 17 https://doi.org/10.1103/PhysRevB.80.174510	journal	November 2009
DISCUS , a program for diffuse scattering and defect structure simulations – update Proffen, Th.; Neder, R. B. Journal of Applied Crystallography, Vol. 32, Issue 4 https://doi.org/10.1107/S0021889899004860	journal	August 1999
Appearance of superconductivity at the vacancy order-disorder boundary in $K_{x} {Fe}_{2 - y} {Se}_{2}$ Duan, Chunruo; Yang, Junjie; Ren, Yang Physical Review B, Vol. 97, Issue 18 https://doi.org/10.1103/PhysRevB.97.184502	journal	May 2018
Structural Phase Separation in K _0.8 Fe _{1.6+ x} Se ₂ Superconductors Wang, Zhi-Wei; Wang, Zhen; Song, Yuan-Jun The Journal of Physical Chemistry C, Vol. 116, Issue 33 https://doi.org/10.1021/jp306310m	journal	August 2012
Phase relations in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ and the structure of superconducting K $_{x}$ Fe $_{2}$ Se $_{2}$ via high-resolution synchrotron diffraction Shoemaker, Daniel P.; Chung, Duck Young; Claus, Helmut Physical Review B, Vol. 86, Issue 18 https://doi.org/10.1103/PhysRevB.86.184511	journal	November 2012
Measuring Correlated Atomic Motion Using X-ray Diffraction Jeong, Il-Kyoung; Proffen, Thomas; Mohiuddin-Jacobs, Farida The Journal of Physical Chemistry A, Vol. 103, Issue 7 https://doi.org/10.1021/jp9836978	journal	February 1999
Optical conductivity of superconducting K $_{0.8}$ Fe $_{2 - y}$ Se $_{2}$ single crystals: Evidence for a Josephson-coupled phase Homes, C. C.; Xu, Z. J.; Wen, J. S. Physical Review B, Vol. 85, Issue 18 https://doi.org/10.1103/PhysRevB.85.180510	journal	May 2012
Analysis of short-range order in Cu3Au using X-ray pair distribution functions Owen, L. R.; Playford, H. Y.; Stone, H. J. Acta Materialia, Vol. 125 https://doi.org/10.1016/j.actamat.2016.11.048	journal	February 2017
The hybrid lattice of KxFe2−ySe2: where superconductivity and magnetism coexist Louca, Despina; Park, Keeseong; Li, Bing Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02047	journal	June 2013
Die Konstitution der Mischkristalle und die Raumf�llung der Atome Vegard, L. Zeitschrift f�r Physik, Vol. 5, Issue 1 https://doi.org/10.1007/BF01349680	journal	January 1921
Antiferromagnetic order and superlattice structure in nonsuperconducting and superconducting Rb $_{y}$ Fe $_{1.6 + x}$ Se $_{2}$ Wang, Meng; Wang, Miaoyin; Li, G. N. Physical Review B, Vol. 84, Issue 9 https://doi.org/10.1103/PhysRevB.84.094504	journal	September 2011
Giant increase in critical current density of K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ single crystals Lei, Hechang; Petrovic, C. Physical Review B, Vol. 84, Issue 21 https://doi.org/10.1103/PhysRevB.84.212502	journal	December 2011
Superconductivity in the iron selenide $K_{x} {Fe}_{2} {Se}_{2}$ $(0 \leq x \leq 1.0)$ Guo, Jiangang; Jin, Shifeng; Wang, Gang Physical Review B, Vol. 82, Issue 18 https://doi.org/10.1103/PhysRevB.82.180520	journal	November 2010
Anion height dependence of T _c for the Fe-based superconductor Mizuguchi, Y.; Hara, Y.; Deguchi, K. Superconductor Science and Technology, Vol. 23, Issue 5 https://doi.org/10.1088/0953-2048/23/5/054013	journal	April 2010
NMR Study in the Iron-Selenide ${Rb}_{0.74} {Fe}_{1.6} {Se}_{2}$ : Determination of the Superconducting Phase as Iron Vacancy-Free ${Rb}_{0.3} {Fe}_{2} {Se}_{2}$ Texier, Y.; Deisenhofer, J.; Tsurkan, V. Physical Review Letters, Vol. 108, Issue 23 https://doi.org/10.1103/PhysRevLett.108.237002	journal	June 2012
Nanoscale phase separation in the iron chalcogenide superconductor K $_{0.8}$ Fe $_{1.6}$ Se $_{2}$ as seen via scanning nanofocused x-ray diffraction Ricci, A.; Poccia, N.; Campi, G. Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.060511	journal	August 2011
Nanoscale Layering of Antiferromagnetic and Superconducting Phases in ${Rb}_{2} {Fe}_{4} {Se}_{5}$ Single Crystals Charnukha, A.; Cvitkovic, A.; Prokscha, T. Physical Review Letters, Vol. 109, Issue 1 https://doi.org/10.1103/PhysRevLett.109.017003	journal	July 2012
Archimedean solidlike superconducting framework in phase-separated $K_{0.8} F e_{1.6 + x} S e_{2} (0 \leq x \leq 0.15)$ Wang, Z.; Cai, Y.; Wang, Z. W. Physical Review B, Vol. 91, Issue 6 https://doi.org/10.1103/PhysRevB.91.064513	journal	February 2015
Lattice dynamics and correlated atomic motion from the atomic pair distribution function Jeong, I. -K.; Heffner, R. H.; Graf, M. J. Physical Review B, Vol. 67, Issue 10 https://doi.org/10.1103/PhysRevB.67.104301	journal	March 2003
Superconductivity in alkali metal intercalated iron selenides Krzton-Maziopa, A.; Svitlyk, V.; Pomjakushina, E. Journal of Physics: Condensed Matter, Vol. 28, Issue 29 https://doi.org/10.1088/0953-8984/28/29/293002	journal	June 2016
Conformity of spin fluctuations in alkali-metal iron selenide superconductors inferred from the observation of a magnetic resonant mode in K _x Fe _2−y Se ₂ Friemel, G.; Liu, W. P.; Goremychkin, E. A. EPL (Europhysics Letters), Vol. 99, Issue 6 https://doi.org/10.1209/0295-5075/99/67004	journal	September 2012
PDFgetN : a user-friendly program to extract the total scattering structure factor and the pair distribution function from neutron powder diffraction data Peterson, P. F.; Gutmann, M.; Proffen, Th. Journal of Applied Crystallography, Vol. 33, Issue 4 https://doi.org/10.1107/S0021889800007123	journal	August 2000
On the Nanoscale Structure of KxFe2−yCh2 (Ch = S, Se): A Neutron Pair Distribution Function View Mangelis, Panagiotis; Lei, Hechang; McDonnell, Marshall Condensed Matter, Vol. 3, Issue 3 https://doi.org/10.3390/condmat3030020	journal	July 2018
X‐Ray Measurement of Short‐Range Order in Cu ₃ Au Moss, S. C. Journal of Applied Physics, Vol. 35, Issue 12 https://doi.org/10.1063/1.1713268	journal	December 1964
Superconductivity in the PbO-type structure -FeSe Hsu, F. -C.; Luo, J. -Y.; Yeh, K. -W. Proceedings of the National Academy of Sciences, Vol. 105, Issue 38 https://doi.org/10.1073/pnas.0807325105	journal	September 2008
Optical conductivity of superconducting ${Rb}_{2} {Fe}_{4} {Se}_{5}$ single crystals Charnukha, A.; Deisenhofer, J.; Pröpper, D. Physical Review B, Vol. 85, Issue 10 https://doi.org/10.1103/PhysRevB.85.100504	journal	March 2012
Large local disorder in superconducting K _0.8 Fe _1.6 Se ₂ studied by extended x-ray absorption fine structure Iadecola, A.; Joseph, B.; Simonelli, L. Journal of Physics: Condensed Matter, Vol. 24, Issue 11 https://doi.org/10.1088/0953-8984/24/11/115701	journal	February 2012
Reciprocal-space structure and dispersion of the magnetic resonant mode in the superconducting phase of Rb $_{x}$ Fe $_{2 - y}$ Se $_{2}$ single crystals Friemel, G.; Park, J. T.; Maier, T. A. Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.140511	journal	April 2012
Local structural disorder and superconductivity in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ Ryu, Hyejin; Lei, Hechang; Frenkel, A. I. Physical Review B, Vol. 85, Issue 22 https://doi.org/10.1103/PhysRevB.85.224515	journal	June 2012
Description of X-ray powder pattern of turbostratically disordered layer structures with a Rietveld compatible approach Ufer, Kristian; Roth, Georg; Kleeberg, Reinhard Zeitschrift für Kristallographie - Crystalline Materials, Vol. 219, Issue 9 https://doi.org/10.1524/zkri.219.9.519.44039	journal	January 2004
Common Crystalline and Magnetic Structure of Superconducting $A_{2} {Fe}_{4} {Se}_{5}$ ( $A = K, Rb, Cs, Tl$ ) Single Crystals Measured Using Neutron Diffraction Ye, F.; Chi, S.; Bao, Wei Physical Review Letters, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevLett.107.137003	journal	September 2011
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
Phase Diagram of $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$ and the Suppression of its Superconducting State by an $Fe 2 − Se / S$ Tetrahedron Distortion Lei, Hechang; Abeykoon, Milinda; Bozin, Emil S. Physical Review Letters, Vol. 107, Issue 13 https://doi.org/10.1103/PhysRevLett.107.137002	journal	September 2011
Short-Range Order and Long-Range Order Parameters Cowley, J. M. Physical Review, Vol. 138, Issue 5A https://doi.org/10.1103/PhysRev.138.A1384	journal	May 1965
Correlation Functions of Disordered Binary Alloys. III Moss, S. C.; Clapp, Philip C. Physical Review, Vol. 171, Issue 3 https://doi.org/10.1103/PhysRev.171.764	journal	July 1968
Formation mechanism of superconducting phase and its three-dimensional architecture in pseudo-single-crystal $K_{x} F e_{2 - y} S e_{2}$ Liu, Yong; Xing, Qingfeng; Straszheim, Warren E. Physical Review B, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevB.93.064509	journal	February 2016
A Novel Large Moment Antiferromagnetic Order in K _0.8 Fe _1.6 Se ₂ Superconductor Bao, Wei; Huang, Qing-Zhen; Chen, Gen-Fu Chinese Physics Letters, Vol. 28, Issue 8 https://doi.org/10.1088/0256-307X/28/8/086104	journal	August 2011
Disordered Fe vacancies and superconductivity in potassium-intercalated iron selenide (K _{2− x} Fe _{4+ y} Se ₅ ) Wang, Chih-Han; Chen, Ta-Kun; Chang, Chung-Chieh EPL (Europhysics Letters), Vol. 111, Issue 2 https://doi.org/10.1209/0295-5075/111/27004	journal	July 2015
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
Influence of microstructure on superconductivity in KxFe2−ySe2 and evidence for a new parent phase K2Fe7Se8 Ding, Xiaxin; Fang, Delong; Wang, Zhenyu Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2913	journal	May 2013
Microstructure and ordering of iron vacancies in the superconductor system $K_{y}$ Fe $_{x}$ Se $_{2}$ as seen via transmission electron microscopy Wang, Z.; Song, Y. J.; Shi, H. L. Physical Review B, Vol. 83, Issue 14 https://doi.org/10.1103/PhysRevB.83.140505	journal	April 2011
Fe-vacancy and superconductivity in FeSe-based superconductors Wang, C. H.; Chen, T. K.; Chang, C. C. Physica C: Superconductivity and its Applications, Vol. 549 https://doi.org/10.1016/j.physc.2018.02.047	journal	June 2018
Phase separation in superconducting and antiferromagnetic ${Rb}_{0.8} {Fe}_{1.6} {Se}_{2}$ probed by Mössbauer spectroscopy Ksenofontov, Vadim; Wortmann, Gerhard; Medvedev, Sergey A. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180508	journal	November 2011
Consistent Modeling of the Xrd Patterns of Mixed-layer Phyllosilicates Plançon, Alain Clays and Clay Minerals, Vol. 52, Issue 1 https://doi.org/10.1346/CCMN.2004.0520106	journal	February 2004
Vacancy-induced nanoscale phase separation in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ single crystals evidenced by Raman scattering and powder x-ray diffraction Lazarević, N.; Abeykoon, M.; Stephens, P. W. Physical Review B, Vol. 86, Issue 5 https://doi.org/10.1103/PhysRevB.86.054503	journal	August 2012
The crystallography of correlated disorder Keen, David A.; Goodwin, Andrew L. Nature, Vol. 521, Issue 7552 https://doi.org/10.1038/nature14453	journal	May 2015
Structure and composition of the superconducting phase in alkali iron selenide $K_{y} {Fe}_{1.6 + x} {Se}_{2}$ Carr, Scott V.; Louca, Despina; Siewenie, Joan Physical Review B, Vol. 89, Issue 13 https://doi.org/10.1103/PhysRevB.89.134509	journal	April 2014
An overview of the Fe-chalcogenide superconductors Wu, M. K.; Wu, P. M.; Wen, Y. C. Journal of Physics D: Applied Physics, Vol. 48, Issue 32 https://doi.org/10.1088/0022-3727/48/32/323001	journal	July 2015
Diffuse x-ray scattering and models of disorder Welberry, T. R. Reports on Progress in Physics, Vol. 48, Issue 11 https://doi.org/10.1088/0034-4885/48/11/002	journal	November 1985
Phase separation and magnetic order in K-doped iron selenide superconductor Li, Wei; Ding, Hao; Deng, Peng Nature Physics, Vol. 8, Issue 2 https://doi.org/10.1038/nphys2155	journal	November 2011
Fityk : a general-purpose peak fitting program Wojdyr, Marcin Journal of Applied Crystallography, Vol. 43, Issue 5 https://doi.org/10.1107/S0021889810030499	journal	September 2010
Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation Proffen, Thomas Zeitschrift für Kristallographie - Crystalline Materials, Vol. 215, Issue 11 https://doi.org/10.1524/zkri.2000.215.11.661	journal	January 2000
Analysis of short-range order in Cu3Au using X-ray pair distribution functions Owen, Lewis; Playford, Hy; Stone, Howard Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.38392	text	January 2017
Anion height dependence of Tc for the Fe-based superconductor Mizuguhci, Y.; Hara, Y.; Deguchi, K. arXiv https://doi.org/10.48550/arxiv.1001.1801	text	January 2010
Phase transition, superstructure and physical properties of K2Fe4Se5 Song, Y. J.; Wang, Z.; Wang, Z. W. arXiv https://doi.org/10.48550/arxiv.1104.4844	text	January 2011
Large local disorder in the superconducting K_{0.8}Fe_{1.6}Se_{2} studied by extended x-ray absorption fine structure Iadecola, Antonella; Joseph, Boby; Simonelli, Laura arXiv https://doi.org/10.48550/arxiv.1204.0613	text	January 2012
Analysis of occupational and displacive disorder using the atomic pair distribution function: a systematic investigation Proffen, Th. arXiv https://doi.org/10.48550/arxiv.cond-mat/0002388	preprint	January 2000
Lattice dynamics and correlated atomic motion from the atomic pair distribution function Jeong, I. -K.; Heffner, R. H.; Graf, M. J. arXiv https://doi.org/10.48550/arxiv.cond-mat/0209603	text	January 2002

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Title: Correlated disorder-to-order crossover in the local structure of $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$