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RESEARCH PAPER · npj Computational Materials · 2017

The origin of uniaxial negative thermal expansion in layered perovskites

Chris Ablitt, Sarah Craddock, Mark S. Senn, Arash A. Mostofi, Nicholas C. Bristowe

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The origin of uniaxial negative thermal expansion in layered perovskitesOriginalSuperexchange-mediated negative thermal expansion in Nd-doped BiFeO 312Coupling between acoustic and soft transverse optical phonons leads to negative thermal expansion of GeTe near the ferroelectric phase transition39Synthesis process control of low-thermal-expansion Fe2W3O12 by suppressing the intermediate phase Fe2WO617Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates25A Corkscrew Model for Highly Coupled Anisotropic Compliance in Ruddlesden-Popper Oxides with Frozen Octahedral Rotations2Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness22Hybrid Improper Ferroelectricity in (Sr,Ca) 3 Sn 2 O 7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden–Popper Phases123Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 351Negative thermal expansion in high pressure layered perovskite Ca 2 GeO 410A systematic study of the negative thermal expansion in zinc-blende and diamond-like semiconductors19Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite28Magnetic structure and uniaxial negative thermal expansion in antiferromagnetic CrSb26Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study24Understanding the effect of water transport on the thermal expansion properties of the perovskites BaFe0.6Co0.3Nb0.1O3−δ and BaCo0.7Yb0.2Bi0.1O3−δ2From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization21Magnetic Structures of Mn11Ta4O21 and Interpretation as an Hexagonal A-site Manganite1Ca2MnO4 structural path: Following the negative thermal expansion at the local scale17Structural phase transitions in the geometric ferroelectric LaTa O 48Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles1Negative thermal expansion in the Ruddlesden-Popper calcium titanates18Negative thermal expansion: Mechanisms and materials177Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates0Controlling thermal expansion and phase transitions in Ca 1− x Sr x MnO 3− δ by Sr-content8Anomalous and colossal thermal expansion, photoluminescence, and dielectric properties in lead halide-layered perovskites with cyclohexylammonium and cyclopentylammonium cations5Room temperature deposition of freestanding BaTiO3 films: temperature-induced irreversible structural and chemical relaxation8Interplay between Oxygen Octahedral Rotation and Deformation in the Acentric ARTiO4 Series toward Negative Thermal Expansion19Structural origins of the low-temperature orthorhombic to low-temperature tetragonal phase transition in high- Tc cuprates9Phonon-mode-specific lattice dynamical coupling of carriers in semiconductors using Raman and optical spectroscopic techniques12Competing magnetic interactions driven tuning of spin-flop field and anomalous thermal expansion in MnTi1−xMnxO34Origin of high piezoelectricity of a bismuth-based organic–inorganic hybrid crystal14Uniaxial Negative Thermal Expansion in an Orthorhombic Superconductor CoZr38Controlled Assembly and Anomalous Thermal Expansion of Ultrathin Cesium Lead Bromide Nanoplatelets42Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material13Amorphization Toughening Induced by Microcracks in SiO2 Thin Films0Evaluating In-Plane Thermal Expansion of Two-Dimensional Layered Materials via Effective Descriptors4Effect of Octahedral Connectivity on the Negative Thermal Expansion of SrZrS36Mechanism of Negative Thermal Expansion in Monoclinic Cu2P2O7 from First Principles14Theoretical prediction of negative thermal expansion in cubic VF 31A-Site Cation Influence on the Structural and Optical Evolution of Ultrathin Lead Halide Perovskite Nanoplatelets16Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides4Phase Stability and Magnetic Properties of Compositionally Complex n = 2 Ruddlesden–Popper Perovskites9Unusual Lattice Dilation and Strong Electron–Phonon Coupling in Erbium Ferrite Perovskite9Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds1Uniaxial zero thermal expansion in low-cost Mn2OBO3 from 3.5 to 1250 K7The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr 3 Sn 2 O 72Structural Distortions and Uniaxial Negative Thermal Expansion in the Polar Dion–Jacobson Oxide RbNdTa 2 O 70Quantitative Role of Phonons and Elasticity in Tuning Uniaxial Negative Thermal Expansion of M Zr 2 ( M = Fe , Co , and Ni )12Explainable Recommendation Engines to Predict Complex Intermetallics: Synthesis and Characterization of Gd10RuCd3, a Neutron Absorption Material1Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics5Planar negative thermal expansion in the layered hybrid network material ZnB 2 ( CN ) 82Mechanistic insights into colossal negative thermal expansion in Ca2RuO4 mott insulator via computational modeling approaches0Tailoring optical and ferroelectric properties in Sb 1− x Bi x SI van der Waals chalcohalides towards solar absorber applications4Diverse Polymorphism in Ruddlesden-Popper Chalcogenides1Exploring the role of charge–lattice coupling in the structural phase transition in BaCeO 30Deciphering coexisting structural phases and twin variants in nano-lamellae type morphology in Ca3Mn2O7 (n = 2) Ruddlesden–Popper member1Local distortions and B -site-resolved environments in Ca 2 Mn 1 − x Ti x O 4 solid solutions0

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  1. Superexchange-mediated negative thermal expansion in Nd-doped BiFeO 3

    Journal of Materials Chemistry C · 2017-12-14

    Christopher M. Kavanagh, Philip Lightfoot, Finlay D. Morrison

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  2. Coupling between acoustic and soft transverse optical phonons leads to negative thermal expansion of GeTe near the ferroelectric phase transition

    Physical review. B./Physical review. B · 2018-06-26

    Đorđe Dangić, Aoife R. Murphy, Éamonn Murray, Stephen Fahy, Ivana Savić

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  3. Synthesis process control of low-thermal-expansion Fe2W3O12 by suppressing the intermediate phase Fe2WO6

    Ceramics International · 2018-08-24

    Guang Yang, Xiansheng Liu, Xianwen Sun, Erjun Liang, Weifeng Zhang

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  4. Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates

    Chemistry of Materials · 2018-09-26

    Liang‐Feng Huang, Nathan Z. Koocher, Mingqiang Gu, James M. Rondinelli

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  5. A Corkscrew Model for Highly Coupled Anisotropic Compliance in Ruddlesden-Popper Oxides with Frozen Octahedral Rotations

    arXiv (Cornell University) · 2018-10-05

    Chris Ablitt, Mark S. Senn, Nicholas C. Bristowe, Arash A. Mostofi

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  6. Control of Uniaxial Negative Thermal Expansion in Layered Perovskites by Tuning Layer Thickness

    Frontiers in Chemistry · 2018-10-18

    Chris Ablitt, Arash A. Mostofi, Nicholas C. Bristowe, Mark S. Senn

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  7. Hybrid Improper Ferroelectricity in (Sr,Ca) 3 Sn 2 O 7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden–Popper Phases

    Journal of the American Chemical Society · 2018-10-23

    Suguru Yoshida, Hirofumi Akamatsu, Ryosuke Tsuji, Olivier Hernandez, Haricharan Padmanabhan, Arnab Sen Gupta, Alexandra S. Gibbs, Ko Mibu, Shunsuke Murai, James M. Rondinelli, Venkatraman Gopalan, Katsuhisa Tanaka, Koji Fujita

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  8. Interplay between Phonons and Anisotropic Elasticity Drives Negative Thermal Expansion in PbTiO 3

    Physical Review Letters · 2018-12-19

    Ethan T. Ritz, Nicole A. Benedek

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  9. Negative thermal expansion in high pressure layered perovskite Ca 2 GeO 4

    Chemical Communications · 2019-01-01

    Wei‐Tin Chen, Chris Ablitt, Nicholas C. Bristowe, Arash A. Mostofi, Takashi Kei SAITO, Yuichi Shimakawa, Mark S. Senn

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  10. A systematic study of the negative thermal expansion in zinc-blende and diamond-like semiconductors

    New Journal of Physics · 2019-11-28

    Kaike Yang, Jin Xiao, Jun‐Wei Luo, Shu‐Shen Li, Su-Huai Wei, Hui‐Xiong Deng

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  11. Tolerance Factor Control of Uniaxial Negative Thermal Expansion in a Layered Perovskite

    Chemistry of Materials · 2019-12-16

    Chris Ablitt, Harriet McCay, Sarah Craddock, Lauren Cooper, Emily Reynolds, Arash A. Mostofi, Nicholas C. Bristowe, Claire A. Murray, Mark S. Senn

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  12. Magnetic structure and uniaxial negative thermal expansion in antiferromagnetic CrSb

    Dalton Transactions · 2020-01-01

    Jibao Yuan, Yuzhu Song, Xianran Xing, Jun Chen

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  13. Ca3Mn2O7 structural path unraveled by atomic-scale properties: A combined experimental and ab initio study

    Physical review. B./Physical review. B · 2020-02-12

    Pedro Rocha‐Rodrigues, Samuel S. M. Santos, I. P. Miranda, Gonçalo N. P. Oliveira, J. G. Correia, L. V. C. Assali, Helena Maria Petrilli, João P. Araújo, A. M. L. Lopes

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  14. Understanding the effect of water transport on the thermal expansion properties of the perovskites BaFe0.6Co0.3Nb0.1O3−δ and BaCo0.7Yb0.2Bi0.1O3−δ

    Journal of Materials Science · 2020-06-30

    Artur Jacek Majewski, Peter Raymond Slater, Robert Steinberger‐Wilckens

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  15. From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization

    Physical review. B./Physical review. B · 2020-07-07

    Fernando Pomiro, Chris Ablitt, Nicholas C. Bristowe, Arash A. Mostofi, Choongjae Won, Sang‐Wook Cheong, Mark S. Senn

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  16. Magnetic Structures of Mn11Ta4O21 and Interpretation as an Hexagonal A-site Manganite

    Inorganic Chemistry · 2020-09-02

    Cintli Aguilar-Maldonado, E.P. Arévalo-López, C. Ritter, Olivier Mentré, Ángel M. Arévalo‐López

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  17. Ca2MnO4 structural path: Following the negative thermal expansion at the local scale

    Physical review. B./Physical review. B · 2020-09-28

    Pedro Rocha‐Rodrigues, Samuel S. M. Santos, Gonçalo N. P. Oliveira, Tiago Leal, I. P. Miranda, A. M. dos Santos, J. G. Correia, L. V. C. Assali, Helena Maria Petrilli, João P. Araújo, A. M. L. Lopes

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  18. Structural phase transitions in the geometric ferroelectric LaTa O 4

    Physical review. B./Physical review. B · 2021-01-29

    Grant W. Howieson, K. K. Mishra, Alexandra S. Gibbs, Ram S. Katiyar, James Floyd Scott, Finlay D. Morrison, Michael A. Carpenter

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  19. Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles

    Electronic Structure · 2021-02-16

    Jorge Pilo, Miguel Pruneda, Nicholas C. Bristowe

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  20. Negative thermal expansion in the Ruddlesden-Popper calcium titanates

    Physical Review Materials · 2021-05-03

    Nathan Z. Koocher, Liang‐Feng Huang, James M. Rondinelli

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  21. Negative thermal expansion: Mechanisms and materials

    Frontiers of Physics · 2021-06-01

    Erjun Liang, Qiang Sun, Huanli Yuan, Jiaqi Wang, Gaojie Zeng, Qilong Gao

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  22. Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates

    Durham Research Online (Durham University) · 2021-11-23

    J.P. Tidey, Christopher Keegan, Nicholas C. Bristowe, Arash A. Mostofi, Zih-Mei Hong, Bo‐Hao Chen, Yu‐Chun Chuang, Wei‐Tin Chen, Mark S. Senn

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  23. Controlling thermal expansion and phase transitions in Ca 1− x Sr x MnO 3− δ by Sr-content

    Physical Chemistry Chemical Physics · 2022-01-01

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  24. Anomalous and colossal thermal expansion, photoluminescence, and dielectric properties in lead halide-layered perovskites with cyclohexylammonium and cyclopentylammonium cations

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  25. Room temperature deposition of freestanding BaTiO3 films: temperature-induced irreversible structural and chemical relaxation

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  26. Interplay between Oxygen Octahedral Rotation and Deformation in the Acentric ARTiO4 Series toward Negative Thermal Expansion

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  27. Structural origins of the low-temperature orthorhombic to low-temperature tetragonal phase transition in high- Tc cuprates

    Physical review. B./Physical review. B · 2022-08-08

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  28. Phonon-mode-specific lattice dynamical coupling of carriers in semiconductors using Raman and optical spectroscopic techniques

    Physical review. B./Physical review. B · 2022-08-29

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  29. Competing magnetic interactions driven tuning of spin-flop field and anomalous thermal expansion in MnTi1−xMnxO3

    Journal of Applied Physics · 2022-11-10

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  30. Origin of high piezoelectricity of a bismuth-based organic–inorganic hybrid crystal

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    Zongyi Zhang, Yifan Zhang, Yue Zhao, Minglei Zhao, Ruyue Zhang, Jun-Yi Guo, Fuhao An, Xuan Sun

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  31. Uniaxial Negative Thermal Expansion in an Orthorhombic Superconductor CoZr3

    Journal of the Physical Society of Japan · 2023-01-27

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  32. Controlled Assembly and Anomalous Thermal Expansion of Ultrathin Cesium Lead Bromide Nanoplatelets

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  33. Absorbing stress via molecular crumple zones: Strain engineering flexibility into the rigid UiO-66 material

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  34. Amorphization Toughening Induced by Microcracks in SiO2 Thin Films

    The Journal of Physical Chemistry C · 2023-05-01

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  35. Evaluating In-Plane Thermal Expansion of Two-Dimensional Layered Materials via Effective Descriptors

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  36. Effect of Octahedral Connectivity on the Negative Thermal Expansion of SrZrS3

    Inorganic Chemistry · 2023-07-06

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  37. Mechanism of Negative Thermal Expansion in Monoclinic Cu2P2O7 from First Principles

    The Journal of Physical Chemistry Letters · 2023-12-27

    Yasuhide Mochizuki, Kaede Nagamatsu, Hiroki Koiso, Toshihiro Isobe, Akira Nakajima

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  38. Theoretical prediction of negative thermal expansion in cubic VF 3

    New Journal of Chemistry · 2024-01-01

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  39. A-Site Cation Influence on the Structural and Optical Evolution of Ultrathin Lead Halide Perovskite Nanoplatelets

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  40. Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides

    Physical review. B./Physical review. B · 2024-03-15

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  41. Phase Stability and Magnetic Properties of Compositionally Complex n = 2 Ruddlesden–Popper Perovskites

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  42. Unusual Lattice Dilation and Strong Electron–Phonon Coupling in Erbium Ferrite Perovskite

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  43. Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds

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  44. Uniaxial zero thermal expansion in low-cost Mn2OBO3 from 3.5 to 1250 K

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  45. The varying temperature- and pressure-induced phase transition pathways in hybrid improper ferroelectric Sr 3 Sn 2 O 7

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  46. Structural Distortions and Uniaxial Negative Thermal Expansion in the Polar Dion–Jacobson Oxide RbNdTa 2 O 7

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  47. Quantitative Role of Phonons and Elasticity in Tuning Uniaxial Negative Thermal Expansion of M Zr 2 ( M = Fe , Co , and Ni )

    Physical Review Letters · 2025-09-11

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  48. Explainable Recommendation Engines to Predict Complex Intermetallics: Synthesis and Characterization of Gd10RuCd3, a Neutron Absorption Material

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  49. Shear-activated phase transformations of diborides via machine-learning potential molecular dynamics

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  50. Planar negative thermal expansion in the layered hybrid network material ZnB 2 ( CN ) 8

    Physical review. B./Physical review. B · 2025-11-19

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