Negative Thermal Expansion Near the Precipice of Structural Stability in Open Perovskites

Occhialini, Connor A.; Guzmán-Verri, Gian G.; Handunkanda, Sahan U.; Hancock, Jason N.

doi:10.3389/fchem.2018.00545

Negative Thermal Expansion Near the Precipice of Structural Stability in Open Perovskites

Journal Article · Tue Nov 20 04:00:00 EST 2018 · Frontiers in Chemistry

DOI:https://doi.org/10.3389/fchem.2018.00545· OSTI ID:1502811

Occhialini, Connor A. ^[1]; Guzmán-Verri, Gian G. ^[2]; Handunkanda, Sahan U. ^[3]; Hancock, Jason N. ^[3]

Univ. of Connecticut, Storrs, CT (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of Costa Rica, San José (Costa Rica); Argonne National Lab. (ANL), Lemont, IL (United States)
Univ. of Connecticut, Storrs, CT (United States)

Negative thermal expansion (NTE) describes the anomalous propensity of materials to shrink when heated. Since its discovery, the NTE effect has been found in a wide variety of materials with an array of magnetic, electronic and structural properties. In some cases, the NTE originates from phase competition arising from the electronic or magnetic degrees of freedom but we here focus on a particular class of NTE which originates from intrinsic dynamical origins related to the lattice degrees of freedom, a property we term structural negative thermal expansion (SNTE). Here we review some select cases of NTE which strictly arise from anharmonic phonon dynamics, with a focus on open perovskite lattices. We find that NTE is often present close in proximity to competing structural phases, with structural phase transition lines terminating near T=0 K yielding the most prominent displays of the SNTE effect. We further provide a theoretical model to make precise the proposed relationship among the signature behavior of SNTE, the proximity of these systems to structural quantum phase transitions and the effects of phase fluctuations near these unique regions of the structural phase diagram. Thus, the effects of compositional disorder on NTE and structural phase stability in perovskites are discussed.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1502811

Journal Information:: Frontiers in Chemistry, Journal Name: Frontiers in Chemistry Vol. 6; ISSN 2296-2646

Publisher:: Frontiers Research FoundationCopyright Statement

Country of Publication:: United States

Language:: English

References (140)

Zirconium tungstate/polymer nanocomposites: Challenges and opportunities Lind, Cora; Coleman, Maria R.; Kozy, Leah C. physica status solidi (b), Vol. 248, Issue 1 https://doi.org/10.1002/pssb.201083967	journal	August 2010
Negative Thermal Expansion in a Large Molybdate and Tungstate Family Evans, J. S. O.; Mary, T. A.; Sleight, A. W. Journal of Solid State Chemistry, Vol. 133, Issue 2 https://doi.org/10.1006/jssc.1997.7605	journal	November 1997
Negative thermal expansion: a review Miller, W.; Smith, C. W.; Mackenzie, D. S. Journal of Materials Science, Vol. 44, Issue 20 https://doi.org/10.1007/s10853-009-3692-4	journal	July 2009
The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions Romao, Carl P.; Morelock, Cody R.; Johnson, Michel B. Journal of Materials Science, Vol. 50, Issue 9 https://doi.org/10.1007/s10853-015-8899-y	journal	February 2015
Copper-zirconium tungstate composites exhibiting low and negative thermal expansion influenced by reinforcement phase transformations Balch, Dorian K.; Dunand, David C. Metallurgical and Materials Transactions A, Vol. 35, Issue 13 https://doi.org/10.1007/s11661-004-1019-2	journal	March 2004
Relationship of normal modes of vibration of strontium titanate and its antiferroelectric phase transition at 110°K Cowley, R. A.; Buyers, W. J. L.; Dolling, G. Solid State Communications, Vol. 7, Issue 1 https://doi.org/10.1016/0038-1098(69)90720-0	journal	January 1969
Synthesis and thermal expansion of ZrO2/ZrW2O8 composites Lommens, P.; De Meyer, C.; Bruneel, E. Journal of the European Ceramic Society, Vol. 25, Issue 16 https://doi.org/10.1016/j.jeurceramsoc.2004.09.015	journal	November 2005
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
Unusual thermal conductivity of the negative thermal expansion material, ZrW2O8 Kennedy, Catherine A.; White, Mary Anne Solid State Communications, Vol. 134, Issue 4 https://doi.org/10.1016/j.ssc.2005.01.031	journal	April 2005
Pressure-induced structural phase transition in ReO3 Chatterji, Tapan; McIntyre, G. J. Solid State Communications, Vol. 139, Issue 1 https://doi.org/10.1016/j.ssc.2006.05.007	journal	July 2006
Large Negative Thermal Expansion and Anomalous Behavior on Compression in Cubic ReO ₃ -Type A ^II B ^IV F ₆ : CaZrF ₆ and CaHfF ₆ Hancock, Justin C.; Chapman, Karena W.; Halder, Gregory J. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00662	journal	May 2015
Zirconium Tungstate (ZrW ₂ O ₈ )/Polyimide Nanocomposites Exhibiting Reduced Coefficient of Thermal Expansion Sullivan, Lisa M.; Lukehart, Charles M. Chemistry of Materials, Vol. 17, Issue 8 https://doi.org/10.1021/cm0482737	journal	April 2005
Role of Anion Site Disorder in the Near Zero Thermal Expansion of Tantalum Oxyfluoride Morelock, Cody R.; Greve, Benjamin K.; Cetinkol, Mehmet Chemistry of Materials, Vol. 25, Issue 9 https://doi.org/10.1021/cm400536n	journal	April 2013
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
A Simple Approach to Lattice Effects in Conducting Perovskite-Type Oxides Attfield, J. Paul Chemistry of Materials, Vol. 10, Issue 11 https://doi.org/10.1021/cm980221s	journal	November 1998
Rotational Tunneling and Neutron Spectroscopy: A Compilation Prager, M.; Heidemann, A. Chemical Reviews, Vol. 97, Issue 8 https://doi.org/10.1021/cr9500848	journal	December 1997
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
Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior Han, Sang Soo; Goddard, William A. The Journal of Physical Chemistry C, Vol. 111, Issue 42 https://doi.org/10.1021/jp075389s	journal	October 2007
Phonon density of states and negative thermal expansion in ZrW2O8 Ernst, G.; Broholm, C.; Kowach, G. R. Nature, Vol. 396, Issue 6707 https://doi.org/10.1038/24115	journal	November 1998
Quantum criticality in heavy-fermion metals Gegenwart, Philipp; Si, Qimiao; Steglich, Frank Nature Physics, Vol. 4, Issue 3 https://doi.org/10.1038/nphys892	journal	March 2008
Effectively control negative thermal expansion of single-phase ferroelectrics of PbTiO3-(Bi,La)FeO3 over a giant range Chen, Jun; Wang, Fangfang; Huang, Qingzhen Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02458	journal	August 2013
Orientational order-dependent thermal expansion and compressibility of ZrW2O8 and ZrMo2O8 Gallington, Leighanne C.; Chapman, Karena W.; Morelock, Cody R. Physical Chemistry Chemical Physics, Vol. 15, Issue 45 https://doi.org/10.1039/c3cp52876f	journal	January 2013
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
Negative thermal expansion of ReO3 in the extended temperature range Chatterji, Tapan; Hansen, Thomas C.; Brunelli, Michela Applied Physics Letters, Vol. 94, Issue 24 https://doi.org/10.1063/1.3155191	journal	June 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
Negative thermal expansion and compressibility of Sc _1– _x Y _x F ₃ (x≤0.25) Morelock, Cody R.; Greve, Benjamin K.; Gallington, Leighanne C. Journal of Applied Physics, Vol. 114, Issue 21 https://doi.org/10.1063/1.4836855	journal	December 2013
Dramatic softening of the negative thermal expansion material HfW ₂ O ₈ upon heating through its WO ₄ orientational order-disorder phase transition Gallington, Leighanne C.; Chapman, Karena W.; Morelock, Cody R. Journal of Applied Physics, Vol. 115, Issue 5 https://doi.org/10.1063/1.4864258	journal	February 2014
Structural phase transitions I. Landau theory Cowley, R. A. Advances in Physics, Vol. 29, Issue 1 https://doi.org/10.1080/00018738000101346	journal	February 1980
Pressure-Induced Phase Transitions in ScF 3 Crystal--Raman Spectra and Lattice Dynamics Aleksandrov, K. S.; Voronov, V. N.; Vtyurin, A. N. Ferroelectrics, Vol. 284, Issue 1 https://doi.org/10.1080/00150190390204691	journal	January 2003
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
A study of the structural phase transitions in AlF ₃ : X-ray powder diffraction, differential scanning calorimetry (DSC) and Raman scattering investigations of the lattice dynamics and phonon spectrum Daniel, P.; Bulou, A.; Rousseau, M. Journal of Physics: Condensed Matter, Vol. 2, Issue 26 https://doi.org/10.1088/0953-8984/2/26/003	journal	July 1990
Lattice-Dynamical Study of the 110°K Phase Transition in SrTi O 3 Shirane, G.; Yamada, Y. Physical Review, Vol. 177, Issue 2 https://doi.org/10.1103/physrev.177.858	journal	January 1969
Neutron scattering study of the pressure-induced phase transformation in ReO 3 Axe, J. D.; Fujii, Y.; Batlogg, B. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/physrevb.31.663	journal	January 1985
Theory of Perovskite Ferroelectrics Pytte, E. Physical Review B, Vol. 5, Issue 9 https://doi.org/10.1103/physrevb.5.3758	journal	May 1972
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
Large Low Temperature Specific Heat in the Negative Thermal Expansion Compound ZrW 2 O 8 Ramirez, A. P.; Kowach, G. R. Physical Review Letters, Vol. 80, Issue 22 https://doi.org/10.1103/physrevlett.80.4903	journal	June 1998
Structural Description of Pressure-Induced Amorphization in ZrW 2 O 8 Keen, David A.; Goodwin, Andrew L.; Tucker, Matthew G. Physical Review Letters, Vol. 98, Issue 22 https://doi.org/10.1103/physrevlett.98.225501	journal	May 2007
Neutron scattering studies of structural phase transitions at Brookhaven Shirane, G. Reviews of Modern Physics, Vol. 46, Issue 3 https://doi.org/10.1103/revmodphys.46.437	journal	July 1974
Negative (and very low) thermal expansion in ReO ₃ from 5 to 300 K Dapiaggi, Monica; Fitch, Andy N. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/s002188980804332x	journal	February 2009
The determination of rigid-unit modes as potential soft modes for displacive phase transitions in framework crystal structures Giddy, A. P.; Dove, M. T.; Pawley, G. S. Acta Crystallographica Section A Foundations of Crystallography, Vol. 49, Issue 5 https://doi.org/10.1107/s0108767393002545	journal	September 1993
Linear Thermal Expansion of Three Tungstates Martinek, Charles; Hummel, F. A. Journal of the American Ceramic Society, Vol. 51, Issue 4 https://doi.org/10.1111/j.1151-2916.1968.tb11881.x	journal	April 1968
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
Compressibility, Phase Transitions, and Oxygen Migration in Zirconium Tungstate, ZrW2O8 Evans, J. S. O. Science, Vol. 275, Issue 5296 https://doi.org/10.1126/science.275.5296.61	journal	January 1997
Early determinants of right and left ventricular output in ventilated preterm infants. Evans, N.; Kluckow, M. Archives of Disease in Childhood - Fetal and Neonatal Edition, Vol. 74, Issue 2 https://doi.org/10.1136/fn.74.2.f88	journal	March 1996
Electron Spin Resonance of Fe ³⁺ in SrTiO ₃ with Special Reference to the 110°K Phase Transition Unoki, Hiromi; Sakudo, Tunetaro Journal of the Physical Society of Japan, Vol. 23, Issue 3 https://doi.org/10.1143/jpsj.23.546	journal	September 1967
Progress of Research in Negative Thermal Expansion Materials: Paradigm Shift in the Control of Thermal Expansion Takenaka, Koshi Frontiers in Chemistry, Vol. 6 https://doi.org/10.3389/fchem.2018.00267	journal	July 2018
Soft Manifold Dynamics Behind Negative Thermal Expansion Schlesinger, Z.; Rosen, J. A.; Hancock, J. N. arXiv https://doi.org/10.48550/arxiv.0807.1286	text	January 2008
Cores and Cusps in the Dwarf Spheroidals Evans, N. W.; An, J.; Walker, M. G. arXiv https://doi.org/10.48550/arxiv.0811.1488	text	January 2008
Measurement of anharmonicity of phonons in negative thermal expansion compound Zn(CN)2 by high pressure inelastic neutron scattering Mittal, R.; Chaplot, S. L. .; Schober, H. arXiv https://doi.org/10.48550/arxiv.0901.3760	text	January 2009
Quantum Criticality Sachdev, Subir; Keimer, Bernhard arXiv https://doi.org/10.48550/arxiv.1102.4628	text	January 2011
Why Are There So Few Perovskite Ferroelectrics? Benedek, Nicole A.; Fennie, Craig J. arXiv https://doi.org/10.48550/arxiv.1307.8103	text	January 2013
Negative thermal expansion near two structural quantum phase transitions Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman arXiv https://doi.org/10.48550/arxiv.1712.01446	text	January 2017
Study of the Nature and Mechanism of the Rhombohedral-to-Cubic Phase Transition in α-AlF3 with Molecular Dynamics Simulations. Chaudhuri, Santanu; Chupas, Peter J.; Wilson, Mark ChemInform, Vol. 35, Issue 21 https://doi.org/10.1002/chin.200421002	journal	May 2004
Copper-zirconium tungstate composites exhibiting low and negative thermal expansion influenced by reinforcement phase transformations Balch, Dorian K.; Dunand, David C. Metallurgical and Materials Transactions A, Vol. 35, Issue 3 https://doi.org/10.1007/s11661-004-0042-7	journal	March 2004
Critical behaviour of SrTiO3 near the 105°K phase transition Riste, T.; Samuelsen, E. J.; Otnes, K. Solid State Communications, Vol. 9, Issue 17 https://doi.org/10.1016/0038-1098(71)90155-4	journal	September 1971
Critical behaviour of SrTiO3 near the 105°K phase transition Riste, T.; Samuelsen, E. J.; Otnes, K. Solid State Communications, Vol. 88, Issue 11-12 https://doi.org/10.1016/0038-1098(93)90266-P	journal	December 1993
Geometrical frustration, spin ice and negative thermal expansion – the physics of underconstraint Ramirez, A. P.; Broholm, C. L.; Cava, R. J. Physica B: Condensed Matter, Vol. 280, Issue 1-4 https://doi.org/10.1016/S0921-4526(99)01695-6	journal	May 2000
‘A’ cation control of perovskite properties Attfield, J. P. Crystal Engineering, Vol. 5, Issue 3-4 https://doi.org/10.1016/S1463-0184(02)00054-0	journal	September 2002
Structure–property relations in doped perovskite oxides Attfield, J. P. International Journal of Inorganic Materials, Vol. 3, Issue 8 https://doi.org/10.1016/S1466-6049(01)00110-6	journal	December 2001
Negative thermal expansion in isostructural cubic ReO 3 and ScF 3 : A comparative study Liu, Yaming; Wang, Zhenhong; Wu, Mingyi Computational Materials Science, Vol. 107 https://doi.org/10.1016/j.commatsci.2015.05.019	journal	September 2015
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
Study of the Nature and Mechanism of the Rhombohedral-to-Cubic Phase Transition in α-AlF ₃ with Molecular Dynamics Simulations Chaudhuri, Santanu; Chupas, Peter J.; Wilson, Mark The Journal of Physical Chemistry B, Vol. 108, Issue 11 https://doi.org/10.1021/jp034533g	journal	March 2004
Why Are There So Few Perovskite Ferroelectrics? Benedek, Nicole A.; Fennie, Craig J. The Journal of Physical Chemistry C, Vol. 117, Issue 26 https://doi.org/10.1021/jp402046t	journal	May 2013
Quantum criticality Coleman, Piers; Schofield, Andrew J. Nature, Vol. 433, Issue 7023 https://doi.org/10.1038/nature03279	journal	January 2005
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
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
Quantum criticality Sachdev, Subir; Keimer, Bernhard Physics Today, Vol. 64, Issue 2 https://doi.org/10.1063/1.3554314	journal	February 2011
Rigid unit modes and the negative thermal expansion in ZrW ₂ O ₈ Pryde, Alexandra K. A.; Hammonds, Kenton D.; Dove, Martin T. Phase Transitions, Vol. 61, Issue 1-4 https://doi.org/10.1080/01411599708223734	journal	May 1997
Study of the central peak of SrTiO ₃ by neutron spectroscopy with high energy resolution Topler, J.; Alefeld, B.; Heidemann, A. Journal of Physics C: Solid State Physics, Vol. 10, Issue 5 https://doi.org/10.1088/0022-3719/10/5/007	journal	March 1977
High-pressure Raman spectroscopic study of zirconium tungstate Ravindran, T. R.; Arora, Akhilesh K.; Mary, T. A. Journal of Physics: Condensed Matter, Vol. 13, Issue 50 https://doi.org/10.1088/0953-8984/13/50/316	journal	November 2001
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
Elastic Constants of Strontium Titanate Bell, R. O.; Rupprecht, G. Physical Review, Vol. 129, Issue 1 https://doi.org/10.1103/PhysRev.129.90	journal	January 1963
Lattice Dynamics and Phase Transitions of Strontium Titanate Cowley, R. A. Physical Review, Vol. 134, Issue 4A https://doi.org/10.1103/PhysRev.134.A981	journal	May 1964
Lattice-Dynamical Study of the 110°K Phase Transition in SrTi O 3 Shirane, G.; Yamada, Y. Physical Review, Vol. 177, Issue 2 https://doi.org/10.1103/PhysRev.177.858	journal	January 1969
Theory of a Structural Phase Transition in Perovskite-Type Crystals. II. Interaction with Elastic Strain Feder, J.; Pytte, E. Physical Review B, Vol. 1, Issue 12 https://doi.org/10.1103/PhysRevB.1.4803	journal	June 1970
Defects and the central peak near structural phase transitions Halperin, B. I.; Varma, C. M. Physical Review B, Vol. 14, Issue 9 https://doi.org/10.1103/PhysRevB.14.4030	journal	November 1976
Neutron scattering study of the pressure-induced phase transformation in ReO 3 Axe, J. D.; Fujii, Y.; Batlogg, B. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.663	journal	January 1985
Order parameter and critical exponent for the pressure-induced phase transitions in ReO 3 Jo/rgensen, J. -E.; Jorgensen, J. D.; Batlogg, B. Physical Review B, Vol. 33, Issue 7 https://doi.org/10.1103/PhysRevB.33.4793	journal	April 1986
Theory of Perovskite Ferroelectrics Pytte, E. Physical Review B, Vol. 5, Issue 9 https://doi.org/10.1103/PhysRevB.5.3758	journal	May 1972
Electronic structure of cubic and orthorhombic phases of ZrW 2 O 8 Ouyang, Lizhi; Xu, Yong-Nian.; Ching, W. Y. Physical Review B, Vol. 65, Issue 11 https://doi.org/10.1103/PhysRevB.65.113110	journal	March 2002
Correlated atomic motions in the negative thermal expansion material ZrW 2 O 8 : A local structure study Cao, D.; Bridges, F.; Kowach, G. R. Physical Review B, Vol. 68, Issue 1 https://doi.org/10.1103/PhysRevB.68.014303	journal	July 2003
Distorted perovskite with e g 1 configuration as a frustrated spin system Kimura, T.; Ishihara, S.; Shintani, H. Physical Review B, Vol. 68, Issue 6 https://doi.org/10.1103/PhysRevB.68.060403	journal	August 2003
Density-functional study of the cubic-to-rhombohedral transition in α − AlF 3 Chen, Yiing-Rei; Perebeinos, Vasili; Allen, Philip B. Physical Review B, Vol. 69, Issue 5 https://doi.org/10.1103/PhysRevB.69.054109	journal	February 2004
Negative thermal expansion in cubic ZrMo 2 O 8 : Inelastic neutron scattering and lattice dynamical studies Mittal, R.; Chaplot, S. L.; Schober, H. Physical Review B, Vol. 70, Issue 21 https://doi.org/10.1103/PhysRevB.70.214303	journal	December 2004
Octahedral tilt instability of ReO 3 -type crystals Allen, Philip B.; Chen, Yiing-Rei; Chaudhuri, Santanu Physical Review B, Vol. 73, Issue 17 https://doi.org/10.1103/PhysRevB.73.172102	journal	May 2006
Pressure-induced elastic softening of monocrystalline zirconium tungstate at 300 K Pantea, C.; Migliori, A.; Littlewood, P. B. Physical Review B, Vol. 73, Issue 21 https://doi.org/10.1103/PhysRevB.73.214118	journal	June 2006
B3LYP density functional calculations on the ground-state structure, elastic properties, and compression mechanism of α − Zr W 2 O 8 Figueirêdo, C. A.; Perottoni, C. A. Physical Review B, Vol. 75, Issue 18 https://doi.org/10.1103/PhysRevB.75.184110	journal	May 2007
Origin of the exceptional negative thermal expansion in metal-organic framework-5 Zn 4 O ( 1 , 4 − benzenedicarboxylate ) 3 Zhou, W.; Wu, H.; Yildirim, T. Physical Review B, Vol. 78, Issue 5 https://doi.org/10.1103/PhysRevB.78.054114	journal	August 2008
Pressure- and temperature-induced M 3 phonon softening in ReO 3 Chatterji, Tapan; Freeman, P. G.; Jimenez-Ruiz, M. Physical Review B, Vol. 79, Issue 18 https://doi.org/10.1103/PhysRevB.79.184302	journal	May 2009
Polar behavior of the double perovskites Bi M ZnNbO 6 ( M = Pb and Sr) from density-functional calculations Takagi, Shigeyuki; Subedi, Alaska; Singh, David J. Physical Review B, Vol. 81, Issue 13 https://doi.org/10.1103/PhysRevB.81.134106	journal	April 2010
Elastic properties of a class of solids with negative thermal expansion He, Yan; Cvetkovic, Vladimir; Varma, C. M. Physical Review B, Vol. 82, Issue 1 https://doi.org/10.1103/PhysRevB.82.014111	journal	July 2010
Diffraction study of pressure-amorphized ZrW 2 O 8 using in situ and recovered samples Keen, David A.; Goodwin, Andrew L.; Tucker, Matthew G. Physical Review B, Vol. 83, Issue 6 https://doi.org/10.1103/PhysRevB.83.064109	journal	February 2011
Charge-ice dynamics in the negative thermal expansion material Cd(CN) 2 Fairbank, Vanessa E.; Thompson, Amber L.; Cooper, Richard I. Physical Review B, Vol. 86, Issue 10 https://doi.org/10.1103/PhysRevB.86.104113	journal	September 2012
Negative thermal expansion in cubic ZrW 2 O 8 : Role of phonons in the entire Brillouin zone from ab initio calculations Gupta, M. K.; Mittal, R.; Chaplot, S. L. Physical Review B, Vol. 88, Issue 1 https://doi.org/10.1103/PhysRevB.88.014303	journal	July 2013
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
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
Negative thermal expansion behavior in M Zr F 6 ( M = Ca , Mg , Sr ) : Ab initio lattice dynamical studies Gupta, M. K.; Singh, Baltej; Mittal, R. Physical Review B, Vol. 98, Issue 1 https://doi.org/10.1103/PhysRevB.98.014301	journal	July 2018
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
Soft Phonon Modes and the 110°K Phase Transition in SrTi O 3 Fleury, P. A.; Scott, J. F.; Worlock, J. M. Physical Review Letters, Vol. 21, Issue 1 https://doi.org/10.1103/PhysRevLett.21.16	journal	July 1968
"Compressibility Collapse" Transition in Re O 3 Schirber, J. E.; Morosin, B. Physical Review Letters, Vol. 42, Issue 22 https://doi.org/10.1103/PhysRevLett.42.1485	journal	May 1979
Large Low Temperature Specific Heat in the Negative Thermal Expansion Compound ZrW 2 O 8 Ramirez, A. P.; Kowach, G. R. Physical Review Letters, Vol. 80, Issue 22 https://doi.org/10.1103/PhysRevLett.80.4903	journal	June 1998
Dynamics of Some Constrained Lattices Simon, M. E.; Varma, C. M. Physical Review Letters, Vol. 86, Issue 9 https://doi.org/10.1103/PhysRevLett.86.1781	journal	February 2001
Origin of Negative Thermal Expansion in Cubic ZrW 2 O 8 Revealed by High Pressure Inelastic Neutron Scattering Mittal, R.; Chaplot, S. L.; Schober, H. Physical Review Letters, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevLett.86.4692	journal	May 2001
Frustrated Soft Modes and Negative Thermal Expansion in Z r W 2 O 8 Cao, D.; Bridges, F.; Kowach, G. R. Physical Review Letters, Vol. 89, Issue 21 https://doi.org/10.1103/PhysRevLett.89.215902	journal	November 2002
Kondo Scaling in the Optical Response of YbIn 1 − x Ag x Cu 4 Hancock, Jason N.; McKnew, Tim; Schlesinger, Zack Physical Review Letters, Vol. 92, Issue 18 https://doi.org/10.1103/PhysRevLett.92.186405	journal	May 2004
Monocrystal Elastic Constants of the Negative-Thermal-Expansion Compound Zirconium Tungstate ( Z r W 2 O 8 ) Drymiotis, F. R.; Ledbetter, H.; Betts, J. B. Physical Review Letters, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevLett.93.025502	journal	July 2004
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
Negative Thermal Expansion in ZrW 2 O 8 : Mechanisms, Rigid Unit Modes, and Neutron Total Scattering Tucker, Matthew G.; Goodwin, Andrew L.; Dove, Martin T. Physical Review Letters, Vol. 95, Issue 25 https://doi.org/10.1103/PhysRevLett.95.255501	journal	December 2005
Structural Description of Pressure-Induced Amorphization in ZrW 2 O 8 Keen, David A.; Goodwin, Andrew L.; Tucker, Matthew G. Physical Review Letters, Vol. 98, Issue 22 https://doi.org/10.1103/PhysRevLett.98.225501	journal	May 2007
Landau theory and giant room-temperature barocaloric effect in M F 3 metal trifluorides Corrales-Salazar, A.; Brierley, R. T.; Littlewood, P. B. Physical Review Materials, Vol. 1, Issue 5 https://doi.org/10.1103/PhysRevMaterials.1.053601	journal	October 2017
Negative thermal expansion near two structural quantum phase transitions Occhialini, Connor A.; Handunkanda, Sahan U.; Said, Ayman Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/PhysRevMaterials.1.070603	journal	December 2017
Neutron scattering studies of structural phase transitions at Brookhaven Shirane, G. Reviews of Modern Physics, Vol. 46, Issue 3 https://doi.org/10.1103/RevModPhys.46.437	journal	July 1974
Soft-mode spectroscopy: Experimental studies of structural phase transitions Scott, J. F. Reviews of Modern Physics, Vol. 46, Issue 1 https://doi.org/10.1103/RevModPhys.46.83	journal	January 1974
High-pressure neutron powder diffraction study of the Im \bar{3} phase of ReO ₃ Jørgensen, J. -E.; Marshall, W. G.; Smith, R. I. Journal of Applied Crystallography, Vol. 37, Issue 6 https://doi.org/10.1107/S0021889804018758	journal	November 2004
Negative (and very low) thermal expansion in ReO ₃ from 5 to 300 K Dapiaggi, Monica; Fitch, Andy N. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S002188980804332X	journal	February 2009
The determination of rigid-unit modes as potential soft modes for displacive phase transitions in framework crystal structures Giddy, A. P.; Dove, M. T.; Pawley, G. S. Acta Crystallographica Section A Foundations of Crystallography, Vol. 49, Issue 5 https://doi.org/10.1107/S0108767393002545	journal	September 1993
Simple ways of determining perovskite structures Glazer, A. M. Acta Crystallographica Section A, Vol. 31, Issue 6 https://doi.org/10.1107/S0567739475001635	journal	November 1975
The classification of tilted octahedra in perovskites Glazer, A. M. Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11 https://doi.org/10.1107/S0567740872007976	journal	November 1972
Geometrical Origin and Theory of Negative Thermal Expansion in Framework Structures Heine, Volker; Welche, Patrick R. L.; Dove, Martin T. Journal of the American Ceramic Society, Vol. 82, Issue 7 https://doi.org/10.1111/j.1151-2916.1999.tb02001.x	journal	July 1999
Negative Thermal Expansion from 0.3 to 1050 Kelvin in ZrW2O8 Mary, T. A.; Evans, J. S. O.; Vogt, T. Science, Vol. 272, Issue 5258 https://doi.org/10.1126/science.272.5258.90	journal	April 1996
Pressure-Induced Amorphization and Negative Thermal Expansion in ZrW2O8 Perottoni, C. A. Science, Vol. 280, Issue 5365 https://doi.org/10.1126/science.280.5365.886	journal	May 1998
Pressure-induced phase transition in the cubic ScF3 crystal Aleksandrov, K. S.; Voronov, V. N.; Vtyurin, A. N. Physics of the Solid State, Vol. 51, Issue 4 https://doi.org/10.1134/S1063783409040295	journal	April 2009
Structure and lattice dynamics of the high-pressure phase in the ScF3 crystal Aleksandrov, K. S.; Voronov, N. V.; Vtyurin, A. N. Physics of the Solid State, Vol. 53, Issue 3 https://doi.org/10.1134/S1063783411030036	journal	March 2011
Electron Spin Resonance of Fe ³⁺ in SrTiO ₃ with Special Reference to the 110°K Phase Transition Unoki, Hiromi; Sakudo, Tunetaro Journal of the Physical Society of Japan, Vol. 23, Issue 3 https://doi.org/10.1143/JPSJ.23.546	journal	September 1967
Correlated Oxide Physics and Electronics Ngai, J. H.; Walker, F. J.; Ahn, C. H. Annual Review of Materials Research, Vol. 44, Issue 1 https://doi.org/10.1146/annurev-matsci-070813-113248	journal	July 2014
Origin of Negative Thermal Expansion in Cubic ZrW2O8 Revealed by High Pressure Inelastic Neutron Scattering Chaplot, S. L.; Mary, T. A.; Mittal, R. The American Physical Society https://doi.org/10.17877/de290r-12695	text	January 2001
Dynamics of Some Constrained Lattices Simon, M. E.; Varma, C. M. The American Physical Society https://doi.org/10.17877/de290r-16130	text	January 2001
Quantum Criticality in Heavy Fermion Metals Gegenwart, Philipp; Si, Qimiao; Steglich, Frank arXiv https://doi.org/10.48550/arxiv.0712.2045	text	January 2007
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
Charge-ice dynamics in the negative thermal expansion material Cd(CN)$_2$ Fairbank, Vanessa E.; Thompson, Amber L.; Cooper, Richard I. arXiv https://doi.org/10.48550/arxiv.1206.0437	text	January 2012
Negative Thermal Expansion in cubic ZrW2O8: Role of Phonons in Entire Brillouin Zone From ab-inito Calculations Gupta, M. K.; Mittal, R.; Chaplot, S. L. arXiv https://doi.org/10.48550/arxiv.1304.2921	text	January 2013
Landau theory and giant room-temperature barocaloric effect in MF$_3$ metal trifluorides Corrales-Salazar, A.; Brierley, R. T.; Littlewood, P. B. arXiv https://doi.org/10.48550/arxiv.1708.01158	text	January 2017
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

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