Negative thermal expansion near two structural quantum phase transitions

Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman; Trivedi, Sudhir; Guzman-Verri, G. G.; Hancock, Jason N.

doi:10.1103/PhysRevMaterials.1.070603

Negative thermal expansion near two structural quantum phase transitions

Journal Article · Sun Dec 17 23:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.070603· OSTI ID:1419964

Occhialini, Connor A. ^[1]; Handunkanda, Sahan U. ^[1]; Said, Ayman ^[2]; Trivedi, Sudhir ^[3]; Guzman-Verri, G. G. ^[4]; Hancock, Jason N. ^[1]

Univ. of Connecticut, Storrs, CT (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Brimrose Technology Corp., Sparks, MD (United States)
Univ. de Costa Rica, San Jose (Costa Rica); Argonne National Lab. (ANL), Argonne, IL (United States)

Recent experimental work has revealed that the unusually strong, isotropic structural negative thermal expansion in cubic perovskite ionic insulator ScF₃ occurs in excited states above a ground state tuned very near a structural quantum phase transition, posing a question of fundamental interest as to whether this special circumstance is related to the anomalous behavior. To test this hypothesis, we report an elastic and inelastic x-ray scattering study of a second system Hg₂I₂ also tuned near a structural quantum phase transition while retaining stoichiometric composition and high crystallinity. We find similar behavior and significant negative thermal expansion below 100 K for dimensions along the body-centered-tetragonal c axis, bolstering the connection between negative thermal expansion and zero-temperature structural transitions. As a result, we identify the common traits between these systems and propose a set of materials design principles that can guide discovery of newmaterials exhibiting negative thermal expansion

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1419964

Alternate ID(s):: OSTI ID: 1413818

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 1; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (67)

Surprises from a Simple Material—The Structure and Properties of Nickel Cyanide Hibble, Simon J.; Chippindale, Ann M.; Pohl, Alexander H. Angewandte Chemie, Vol. 119, Issue 37 https://doi.org/10.1002/ange.200701246	journal	September 2007
Surprises from a Simple Material—The Structure and Properties of Nickel Cyanide Hibble, Simon J.; Chippindale, Ann M.; Pohl, Alexander H. Angewandte Chemie International Edition, Vol. 46, Issue 37 https://doi.org/10.1002/anie.200701246	journal	September 2007
Die Anordnung der Atome in den tetragonalen Kristallen der einwertigen Quecksilberhalogenide Hg2Cl2, Hg2Br2, Hg2J2. Berechnung der optischen Doppelbrechung von Hg2Cl2 Hylleraas, Egil Zeitschrift f�r Physik, Vol. 36, Issue 11-12 https://doi.org/10.1007/BF01400219	journal	November 1926
Buckminster Fuller's “Tensegrity” structures and Clerk Maxwell's rules for the construction of stiff frames Calladine, C. R. International Journal of Solids and Structures, Vol. 14, Issue 2 https://doi.org/10.1016/0020-7683(78)90052-5	journal	January 1978
Growth of high quality mercurous halide single crystals by physical vapor transport method for AOM and radiation detection applications Amarasinghe, Priyanthi M.; Kim, Joo-Soo; Chen, Henry Journal of Crystal Growth, Vol. 450 https://doi.org/10.1016/j.jcrysgro.2016.06.025	journal	September 2016
Solid solubility, phase transitions, thermal expansion, and compressibility in Sc1−Al F3 Morelock, Cody R.; Gallington, Leighanne C.; Wilkinson, Angus P. Journal of Solid State Chemistry, Vol. 222 https://doi.org/10.1016/j.jssc.2014.11.007	journal	February 2015
Phonons and anomalous thermal expansion behaviour in crystalline solids Mittal, R.; Gupta, M. K.; Chaplot, S. L. Progress in Materials Science, Vol. 92 https://doi.org/10.1016/j.pmatsci.2017.10.002	journal	March 2018
Evolution of Negative Thermal Expansion and Phase Transitions in Sc _1-x Ti _x F ₃ Morelock, Cody R.; Gallington, Leighanne C.; Wilkinson, Angus P. Chemistry of Materials, Vol. 26, Issue 5 https://doi.org/10.1021/cm5002048	journal	February 2014
Toward an Understanding of the Local Origin of Negative Thermal Expansion in ZrW ₂ O ₈ : Limits and Inconsistencies of the Tent and Rigid Unit Mode Models Sanson, Andrea Chemistry of Materials, Vol. 26, Issue 12 https://doi.org/10.1021/cm501107w	journal	June 2014
The Crystal Structures of Mercuric and Mercurous Iodides Huggins, Maurice L.; Magill, Paul L. Journal of the American Chemical Society, Vol. 49, Issue 10 https://doi.org/10.1021/ja01409a003	journal	October 1927
Parameters in Crystal Structure. the Mercurous Halides Havighurst, R. J. Journal of the American Chemical Society, Vol. 48, Issue 8 https://doi.org/10.1021/ja01419a016	journal	August 1926
Direct Observation of a Transverse Vibrational Mechanism for Negative Thermal Expansion in Zn(CN) ₂ : An Atomic Pair Distribution Function Analysis Chapman, Karena W.; Chupas, Peter J.; Kepert, Cameron J. Journal of the American Chemical Society, Vol. 127, Issue 44 https://doi.org/10.1021/ja055197f	journal	November 2005
Pronounced Negative Thermal Expansion from a Simple Structure: Cubic ScF ₃ Greve, Benjamin K.; Martin, Kenneth L.; Lee, Peter L. Journal of the American Chemical Society, Vol. 132, Issue 44 https://doi.org/10.1021/ja106711v	journal	November 2010
New Insights into the Negative Thermal Expansion: Direct Experimental Evidence for the “Guitar-String” Effect in Cubic ScF ₃ Hu, Lei; Chen, Jun; Sanson, Andrea Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b02370	journal	June 2016
Negative Thermal Expansion in Single-Component Systems with Isotropic Interactions ^† Rechtsman, Mikael C.; Stillinger, Frank H.; Torquato, Salvatore The Journal of Physical Chemistry A, Vol. 111, Issue 49 https://doi.org/10.1021/jp076859l	journal	December 2007
Comment on “Negative Thermal Expansion in Single-Component Systems with Isotropic Interactions” Kuzkin, Vitaly A. The Journal of Physical Chemistry A, Vol. 118, Issue 41 https://doi.org/10.1021/jp509140n	journal	October 2014
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3 Lee, J. J.; Schmitt, F. T.; Moore, R. G. Nature, Vol. 515, Issue 7526 https://doi.org/10.1038/nature13894	journal	November 2014
Colossal negative thermal expansion in BiNiO3 induced by intermetallic charge transfer Azuma, Masaki; Chen, Wei-tin; Seki, Hayato Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1361	journal	June 2011
Colossal negative thermal expansion in reduced layered ruthenate Takenaka, Koshi; Okamoto, Yoshihiko; Shinoda, Tsubasa Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14102	journal	January 2017
Topological boundary modes in isostatic lattices Kane, C. L.; Lubensky, T. C. Nature Physics, Vol. 10, Issue 1 https://doi.org/10.1038/nphys2835	journal	December 2013
Isotope effect in superconducting n-doped SrTiO3 Stucky, A.; Scheerer, G. W.; Ren, Z. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep37582	journal	November 2016
Intermetallic distances in mercury(I) halides Hg2F2, Hg2Cl2, and Hg2Br2 Dorm, Ebba Journal of the Chemical Society D: Chemical Communications, Issue 9 https://doi.org/10.1039/C29710000466	journal	January 1971
Giant negative thermal expansion in Ge-doped anti-perovskite manganese nitrides Takenaka, K.; Takagi, H. Applied Physics Letters, Vol. 87, Issue 26 https://doi.org/10.1063/1.2147726	journal	December 2005
The role of static disorder in negative thermal expansion in ReO3 Rodriguez, Efrain E.; Llobet, Anna; Proffen, Thomas Journal of Applied Physics, Vol. 105, Issue 11 https://doi.org/10.1063/1.3120783	journal	June 2009
Measurement of anharmonicity of phonons in the negative thermal expansion compound Zn(CN)2 by high pressure inelastic neutron scattering Mittal, R.; Chaplot, S. L.; Schober, H. Applied Physics Letters, Vol. 95, Issue 20 https://doi.org/10.1063/1.3264963	journal	November 2009
Tailoring thermal expansion in metal matrix composites blended by antiperovskite manganese nitrides exhibiting giant negative thermal expansion Takenaka, K.; Hamada, T.; Kasugai, D. Journal of Applied Physics, Vol. 112, Issue 8 https://doi.org/10.1063/1.4759121	journal	October 2012
Orientational glasses Höchli, U. T.; Knorr, K.; Loidl, A. Advances in Physics, Vol. 51, Issue 2 https://doi.org/10.1080/00018730110117442	journal	March 2002
Orientational glasses Höchli, U. T.; Knorr, K.; Loidl, A. Advances in Physics, Vol. 39, Issue 5 https://doi.org/10.1080/00018739000101521	journal	October 1990
Clusters induced by real and incipient ferroelastic phase transitions Markov, Yu. F.; Knorr, K.; Roginskii, E. M. Ferroelectrics, Vol. 265, Issue 1 https://doi.org/10.1080/00150190208260606	journal	January 2002
Temperature Behaviour of Nanoclusters in Mixed Crystals Hg ₂ (Br,I) ₂ Markov, Yu. F.; Knorr, K.; Roginskii, E. M. Ferroelectrics, Vol. 359, Issue 1 https://doi.org/10.1080/00150190701514850	journal	November 2007
Neutron and raman scattering studies in Hg ₂ C1 ₂ Benoit, J. P.; Hauret, G.; Luspin, Y. Ferroelectrics, Vol. 25, Issue 1 https://doi.org/10.1080/00150198008207072	journal	January 1980
Ferroelastic phase transition in univalent mercury halides in vicinity of tricritical point Boiko, M. E.; Markov, Yu.; Vikhnin, V. S. Ferroelectrics, Vol. 130, Issue 1 https://doi.org/10.1080/00150199208008969	journal	May 1992
L. On the calculation of the equilibrium and stiffness of frames Maxwell, J. Clerk The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 27, Issue 182 https://doi.org/10.1080/14786446408643668	journal	April 1864
Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation Dove, Martin T.; Fang, Hong Reports on Progress in Physics, Vol. 79, Issue 6 https://doi.org/10.1088/0034-4885/79/6/066503	journal	May 2016
Negative thermal expansion Barrera, G. D.; Bruno, J. A. O.; Barron, T. H. K. Journal of Physics: Condensed Matter, Vol. 17, Issue 4 https://doi.org/10.1088/0953-8984/17/4/R03	journal	January 2005
Raman-spectroscopic studies of the soft mode in Hg 2 Cl 2 and Hg 2 Br 2 under hydrostatic pressure Rehaber, E.; Fischer, H.; Dultz, W. Physical Review B, Vol. 25, Issue 9 https://doi.org/10.1103/PhysRevB.25.5889	journal	May 1982
Raman-scattering study of crystallized M F 3 compounds ( M =Al,Cr,Ga,V,Fe,In): An approach to the short-range-order force constants Daniel, P.; Bulou, A.; Rousseau, M. Physical Review B, Vol. 42, Issue 16 https://doi.org/10.1103/PhysRevB.42.10545	journal	December 1990
Large isotropic negative thermal expansion above a structural quantum phase transition Handunkanda, Sahan U.; Curry, Erin B.; Voronov, Vladimir Physical Review B, Vol. 92, Issue 13 https://doi.org/10.1103/PhysRevB.92.134101	journal	October 2015
Interpretation of unexpected behavior of infrared absorption spectra of ScF 3 beyond the quasiharmonic approximation Piskunov, Sergei; Žguns, Pjotrs A.; Bocharov, Dmitry Physical Review B, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevB.93.214101	journal	June 2016
Anomalous thermal conductivity and suppression of negative thermal expansion in ScF 3 van Roekeghem, Ambroise; Carrete, Jesús; Mingo, Natalio Physical Review B, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevB.94.020303	journal	July 2016
Two-dimensional nanoscale correlations in the strong negative thermal expansion material ScF 3 Handunkanda, Sahan U.; Occhialini, Connor A.; Said, Ayman H. Physical Review B, Vol. 94, Issue 21 https://doi.org/10.1103/PhysRevB.94.214102	journal	December 2016
Classical, quantum, and thermodynamics of a lattice model exhibiting structural negative thermal expansion Occhialini, Connor A.; Handunkanda, Sahan U.; Curry, Erin B. Physical Review B, Vol. 95, Issue 9 https://doi.org/10.1103/PhysRevB.95.094106	journal	March 2017
Anticorrelation between polar lattice instability and superconductivity in the Weyl semimetal candidate MoTe 2 Takahashi, H.; Akiba, T.; Imura, K. Physical Review B, Vol. 95, Issue 10 https://doi.org/10.1103/PhysRevB.95.100501	journal	March 2017
Soft Manifold Dynamics behind Negative Thermal Expansion Schlesinger, Z.; Rosen, J. A.; Hancock, J. N. Physical Review Letters, Vol. 101, Issue 1 https://doi.org/10.1103/PhysRevLett.101.015501	journal	June 2008
Structural Relationship between Negative Thermal Expansion and Quartic Anharmonicity of Cubic ScF 3 Li, Chen W.; Tang, Xiaoli; Muñoz, J. A. Physical Review Letters, Vol. 107, Issue 19 https://doi.org/10.1103/PhysRevLett.107.195504	journal	November 2011
Unusual Transformation from Strong Negative to Positive Thermal Expansion in PbTiO 3 − BiFeO 3 Perovskite Chen, Jun; Fan, Longlong; Ren, Yang Physical Review Letters, Vol. 110, Issue 11 https://doi.org/10.1103/PhysRevLett.110.115901	journal	March 2013
Local Vibrations and Negative Thermal Expansion in ZrW 2 O 8 Bridges, F.; Keiber, T.; Juhas, P. Physical Review Letters, Vol. 112, Issue 4 https://doi.org/10.1103/PhysRevLett.112.045505	journal	January 2014
Quantum Critical Origin of the Superconducting Dome in SrTiO 3 Edge, Jonathan M.; Kedem, Yaron; Aschauer, Ulrich Physical Review Letters, Vol. 115, Issue 24 https://doi.org/10.1103/PhysRevLett.115.247002	journal	December 2015
Candidate Elastic Quantum Critical Point in LaCu 6 − x Au x Poudel, L.; May, A. F.; Koehler, M. R. Physical Review Letters, Vol. 117, Issue 23 https://doi.org/10.1103/PhysRevLett.117.235701	journal	November 2016
Unusual Low-Energy Phonon Dynamics in the Negative Thermal Expansion Compound Z r W 2 O 8 Hancock, Jason N.; Turpen, Chandra; Schlesinger, Zack Physical Review Letters, Vol. 93, Issue 22 https://doi.org/10.1103/PhysRevLett.93.225501	journal	November 2004
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
Redetermination of Hg ₂ I ₂ Kars, Mohammed; Roisnel, Thierry; Dorcet, Vincent Acta Crystallographica Section E Structure Reports Online, Vol. 68, Issue 2 https://doi.org/10.1107/S1600536811056339	journal	January 2012
Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6] Goodwin, A. L.; Calleja, M.; Conterio, M. J. Science, Vol. 319, Issue 5864 https://doi.org/10.1126/science.1151442	journal	February 2008
Materials with Negative Compressibilities in One or More Dimensions Baughman, R. H. Science, Vol. 279, Issue 5356 https://doi.org/10.1126/science.279.5356.1522	journal	March 1998
Spectroscopy of the pressure-induced virtual phase transition in Hg2I2 crystals Markov, Yu. F.; Mirovitskii, V. Yu.; Roginskii, E. M. Physics of the Solid State, Vol. 57, Issue 3 https://doi.org/10.1134/S1063783415030130	journal	March 2015
Origin of the Giant Negative Thermal Expansion in Mn 3 ( Cu 0 .5 Ge 0 .5 ) N Qu, B. Y.; He, H. Y.; Pan, B. C. Advances in Condensed Matter Physics, Vol. 2012 https://doi.org/10.1155/2012/913168	journal	January 2012
The structure of calomel, Hg2Cl2, derived from neutron powder data Calos, Nicholas J.; Kennard, Colin H. L.; Davis, R. Lindsay Zeitschrift für Kristallographie - Crystalline Materials, Vol. 187, Issue 1-4 https://doi.org/10.1524/zkri.1989.187.14.305	journal	January 1989
The structure of calomel, Hg ₂ Cl ₂ , derived from neutron powder data Calos, Nicholas J.; Kennard, Colin H. L.; Davis, R. Lindsay Zeitschrift für Kristallographie, Vol. 187, Issue 3-4 https://doi.org/10.1524/zkri.1989.187.3-4.305	journal	January 1989
Structures and negative thermal expansion properties of the one-dimensional cyanides, CuCN, AgCN and AuCN Hibble, Simon John; Wood, Glenn B.; Bilbé, Edward J. Zeitschrift für Kristallographie, Vol. 225, Issue 11 https://doi.org/10.1524/zkri.2010.1314	journal	January 2010
Crystal structure of the mercurous halides Havighurst, R. J. American Journal of Science, Vol. s5-10, Issue 55 https://doi.org/10.2475/ajs.s5-10.55.15	journal	July 1925
Negative thermal expansion in single-component systems with isotropic interactions Rechtsman, Mikael C.; Stillinger, Frank H.; Torquato, Salvatore arXiv https://doi.org/10.48550/arxiv.0807.3559	text	January 2008
The role of static disorder in negative thermal expansion in ReO3 Rodriguez, Efrain E.; Llobet, Anna; Proffen, Thomas arXiv https://doi.org/10.48550/arxiv.0812.1187	text	January 2008
Topological Boundary Modes in Isostatic Lattices Kane, C. L.; Lubensky, T. C. arXiv https://doi.org/10.48550/arxiv.1308.0554	text	January 2013
Interfacial mode coupling as the origin of the enhancement of Tc in FeSe films on SrTiO3 Lee, J. J.; Schmitt, F. T.; Moore, R. G. arXiv https://doi.org/10.48550/arxiv.1312.2633	text	January 2013
Isotope effect in superconducting n-doped SrTiO$_3$ Stucky, A.; Scheerer, G.; Ren, Z. arXiv https://doi.org/10.48550/arxiv.1610.10045	preprint	January 2016
Large isotropic negative thermal expansion above a structural quantum phase transition Handunkanda, Sahan U.; Curry, Erin B.; Voronov, Vladimir arXiv https://doi.org/10.48550/arxiv.1712.02865	text	January 2017
Quantum Critical Origin of the Superconducting Dome in SrTiO₃ Aschauer, Ulrich Johannes; Balatsky, Alexander V.; Spaldin, Nicola A. American Physical Society https://doi.org/10.7892/boris.85274	text	January 2015

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