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RESEARCH PAPER · Journal of Solid State Chemistry · 2012

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations

Joseph W. Bennett, Karin M. Rabe

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42 direct citing works

Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorationsOriginalHexagonal A B C Semiconductors as Ferroelectrics148Neutron scattering study of ferroelectric Sn 2 P 2 S 6 under pressure16Interrelationship “Structure-Property” for the Crystals of Noncentrosymmetric Tungstates9Interrelationship of Micro- and Macrostructure with Physical Properties of Noncentrosymmetric Germanates8Orthorhombic A B C Semiconductors as Antiferroelectrics74Arising applications of ferroelectric materials in photovoltaic devices507Crystal-Chemistry Guidelines for Noncentrosymmetric A 2 BO 4 Ruddlesden−Popper Oxides88High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability58Evidence of Superior Ferroelectricity in Structurally Welded ZnSnO3 Nanowire Arrays36Intrinsic anomalous ferroelectricity in vertically aligned LiNbO3-type ZnSnO3 hybrid nanoparticle-nanowire arrays20Facile Growth of Functional Perovskite Oxide Nanowire Arrays by Hybrid Physical-Chemical Techniques2Transferring lead-free piezoelectric ceramics into application1323Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations245Research Update: Towards designed functionalities in oxide-based electronic materials30Ferroelectricity in d0 double perovskite fluoroscandates1Searching for new ferroelectrics and multiferroics: A user’s point of view24‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials161Bulk-surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts8First-principles search for n -type oxide, nitride, and sulfide thermoelectrics45What is a ferroelectric–a materials designer perspective31New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn 2 P 2 S 6 crystal14Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Ferroelectric and piezoelectric oxide nanostructured films for energy harvesting applications10High-throughput first-principles search for new ferroelectrics50The Model of Educational Reconstruction: Students’ Conceptual Knowledge on Solid State Chemistry Domain7Enhancing Visible Light Absorption for Ferroelectric Sn2P2S6 by Se Anion Substitution11Chemical exchange at the ferroelectric phase transition of lead germanate revealed by solid state 207 Pb nuclear magnetic resonance12Heteroanionic Materials by Design: Progress Toward Targeted Properties237Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion1069Theoretical Estimation of Important Ferroelectricity-Related Parameters for Molecular Design of Host–Guest Compounds, Substituted Anilinium Tetrafluoroborate 18-Crown-64Surveying polar materials in the Inorganic Crystal Structure Database to identify emerging structure types11An automatically curated first-principles database of ferroelectrics69Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations20Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates2Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations5Beyond Expectation: Advanced Materials Design, Synthesis, and Processing to Enable Novel Ferroelectric Properties and Applications1Role of Si Doping in Reducing Coercive Fields for Ferroelectric Switching in HfO250Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A2BX3 family10Coexisting ferroelectricity and photoconductivity in doped LN-type ZnSnO3 nanospikes9Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation4Candidate ferroelectrics via ab initio high-throughput screening of polar materials26Igelströmite, Fe 3+ (Sb 3+ Pb 2+ )O 4 , and manganoschafarzikite, Mn 2+ Sb 3+ 2 O 4 , two new members of the newly established minium group, from the Långban Mn–Fe deposit, Värmland, Sweden2Ba4RuMn2O10: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers1Assessing the K 2 B O 3 family of materials as multiferroics3Utilizing symmetry operations for high-throughput ferroelectric materials discovery1Intrinsic inverse band gap versus polarization relation in ferroelectric materials3Data-Enabled Discovery of Two-Dimensional van der Waals Layered Phosphochalcogenides3Data-driven and machine learning-assisted research on ferroelectric materials0A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials0Insulating A 2 V X 3 oxides and sulfides as ferromagnetic wires0First-principles exploration of potential ferroelectric materials using pseudosymmetry-guided switching pathways0

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  1. Hexagonal A B C Semiconductors as Ferroelectrics

    Physical Review Letters · 2012-10-18

    Joseph W. Bennett, Kevin F. Garrity, Karin M. Rabe, David Vanderbilt

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  2. Neutron scattering study of ferroelectric Sn 2 P 2 S 6 under pressure

    Physical Review B · 2012-12-07

    P. Ondrejkovič, Martin Kempa, Yulian M. Vysochanskii, Pierre Saint-Grégoire, P. Bourges, Konstantin Z. Rushchanskii, J. Hlinka

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  3. Interrelationship “Structure-Property” for the Crystals of Noncentrosymmetric Tungstates

    Ferroelectrics · 2013-01-01

    Boris I. Kidyarov, Victor V. Atuchin∥⊥

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  4. Interrelationship of Micro- and Macrostructure with Physical Properties of Noncentrosymmetric Germanates

    Ferroelectrics · 2013-01-01

    Victor V. Atuchin∥⊥, Boris I. Kidyarov, Irina B. Troitskaia

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  5. Orthorhombic A B C Semiconductors as Antiferroelectrics

    Physical Review Letters · 2013-01-04

    Joseph W. Bennett, Kevin F. Garrity, Karin M. Rabe, David Vanderbilt

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  6. Arising applications of ferroelectric materials in photovoltaic devices

    Journal of Materials Chemistry A · 2013-11-14

    Yongbo Yuan, Zhengguo Xiao, Bin Yang, Jinsong Huang

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  7. Crystal-Chemistry Guidelines for Noncentrosymmetric A 2 BO 4 Ruddlesden−Popper Oxides

    Inorganic Chemistry · 2013-12-10

    Prasanna V. Balachandran, Danilo Puggioni, James M. Rondinelli

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  8. High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability

    Physical Review B · 2014-04-14

    Rickard Armiento, Boris Kozinsky, Geoffroy Hautier, Marco Fornari, Gerd Ceder

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  9. Evidence of Superior Ferroelectricity in Structurally Welded ZnSnO3 Nanowire Arrays

    Small · 2014-06-23

    Anuja Datta, Devajyoti Mukherjee, Corisa Kons, Sarath Witanachchi, Pritish Mukherjee

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  10. Intrinsic anomalous ferroelectricity in vertically aligned LiNbO3-type ZnSnO3 hybrid nanoparticle-nanowire arrays

    Applied Physics Letters · 2014-11-24

    Devajyoti Mukherjee, Anuja Datta, Corisa Kons, Mahesh Hordagoda, Sarath Witanachchi, Pritish Mukherjee

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  11. Facile Growth of Functional Perovskite Oxide Nanowire Arrays by Hybrid Physical-Chemical Techniques

    MRS Proceedings · 2015-01-01

    Corisa Kons, Anuja Datta

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  12. Transferring lead-free piezoelectric ceramics into application

    Journal of the European Ceramic Society · 2015-01-09

    Jürgen Rödel, Kyle Grant Webber, Robert Dittmer, Wook Jo, Masahiko Kimura, Dragan Damjanović

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  13. Novel high-κ dielectrics for next-generation electronic devices screened by automated ab initio calculations

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    Kanghoon Yim, Youn Yong, Joohee Lee, Kyuhyun Lee, Ho‐Hyun Nahm, Jiho Yoo, Chanhee Lee, Cheol Seong Hwang, Seungwu Han

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  14. Research Update: Towards designed functionalities in oxide-based electronic materials

    APL Materials · 2015-08-01

    James M. Rondinelli, Kenneth Reinhard Poeppelmeier, Alex Zunger

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  15. Ferroelectricity in d0 double perovskite fluoroscandates

    Physical Review B · 2015-08-27

    Nenian Charles, James M. Rondinelli

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  16. Searching for new ferroelectrics and multiferroics: A user’s point of view

    npj Computational Materials · 2015-11-23

    J. F. Scott

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  17. ‘Ferroelectric’ metals reexamined: fundamental mechanisms and design considerations for new materials

    Journal of Materials Chemistry C · 2016-01-01

    Nicole A. Benedek, Turan Birol

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  18. Bulk-surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts

    Applied Surface Science · 2016-02-09

    Minwoo “Joshua” Kweun, Chenzhe Li, Yongping Zheng, Maenghyo Cho, Yoon Young Kim, K. Cho

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  19. First-principles search for n -type oxide, nitride, and sulfide thermoelectrics

    Physical review. B./Physical review. B · 2016-07-15

    Kevin F. Garrity

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  20. What is a ferroelectric–a materials designer perspective

    Ferroelectrics · 2016-08-08

    N. Setter

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  21. New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn 2 P 2 S 6 crystal

    RSC Advances · 2017-01-01

    Тетяна Ярославівна Бабука, Konstantin E. Glukhov, Yulian M. Vysochanskii, M. Makowska-Janusik

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  22. Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order

    Journal of the American Chemical Society · 2017-02-06

    Joshua Young, Eun Ju Moon, Debangshu Mukherjee, Greg Stone, Venkatraman Gopalan, Nasim Alem, Steven J. May, James M. Rondinelli

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  23. Ferroelectric and piezoelectric oxide nanostructured films for energy harvesting applications

    Elsevier eBooks · 2017-09-16

    Anuja Datta, Devajyoti Mukherjee, Sohini Kar‐Narayan

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  24. High-throughput first-principles search for new ferroelectrics

    Physical review. B./Physical review. B · 2018-01-31

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  25. The Model of Educational Reconstruction: Students’ Conceptual Knowledge on Solid State Chemistry Domain

    Jurnal Pendidikan IPA Indonesia · 2018-07-16

    Euis Nursaadah, Liliasari Liliasari, Ahmad Mudzakir, Hans‐Dieter Barke

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  26. Enhancing Visible Light Absorption for Ferroelectric Sn2P2S6 by Se Anion Substitution

    The Journal of Physical Chemistry C · 2018-10-16

    Min Zhao, Gaoyang Gou, Xiangdong Ding, Jun Sun

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  27. Chemical exchange at the ferroelectric phase transition of lead germanate revealed by solid state 207 Pb nuclear magnetic resonance

    Physical Chemistry Chemical Physics · 2018-12-17

    Claudia E. Avalos, Brennan J. Walder, Jasmine Viger‐Gravel, Arnaud Magrez, Lyndon Emsley

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  28. Heteroanionic Materials by Design: Progress Toward Targeted Properties

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    Jaye K. Harada, Nenian Charles, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  29. Mutual Insight on Ferroelectrics and Hybrid Halide Perovskites: A Platform for Future Multifunctional Energy Conversion

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    Richa Pandey, Gaurav Vats, Jae Sung Yun, Chris Bowen, Anita W. Y. Ho-Baillie, Jan Seidel, Keith T. Butler, Sang Il Seok

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  30. Theoretical Estimation of Important Ferroelectricity-Related Parameters for Molecular Design of Host–Guest Compounds, Substituted Anilinium Tetrafluoroborate 18-Crown-6

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  31. Surveying polar materials in the Inorganic Crystal Structure Database to identify emerging structure types

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  32. An automatically curated first-principles database of ferroelectrics

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  33. Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations

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  34. Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates

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  35. Exploring the A2BX3 Family for New Functional Materials Using Crystallographic Database Mining and First-Principles Calculations

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  36. Beyond Expectation: Advanced Materials Design, Synthesis, and Processing to Enable Novel Ferroelectric Properties and Applications

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  37. Role of Si Doping in Reducing Coercive Fields for Ferroelectric Switching in HfO2

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  38. Developing new antiferroelectric and ferroelectric oxides and chalcogenides within the A2BX3 family

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  39. Coexisting ferroelectricity and photoconductivity in doped LN-type ZnSnO3 nanospikes

    Materials Chemistry and Physics · 2022-07-12

    Shubhankar Barman, Anuja Datta

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  40. Density Functional Theory Combined with Thermodynamics Exploration of Novel 2D Materials Created Using Aqueous Exfoliation

    The Journal of Physical Chemistry C · 2023-01-27

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  41. Candidate ferroelectrics via ab initio high-throughput screening of polar materials

    npj Computational Materials · 2024-01-19

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  42. Igelströmite, Fe 3+ (Sb 3+ Pb 2+ )O 4 , and manganoschafarzikite, Mn 2+ Sb 3+ 2 O 4 , two new members of the newly established minium group, from the Långban Mn–Fe deposit, Värmland, Sweden

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  43. Ba4RuMn2O10: A Noncentrosymmetric Polar Crystal Structure with Disordered Trimers

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  44. Assessing the K 2 B O 3 family of materials as multiferroics

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  45. Utilizing symmetry operations for high-throughput ferroelectric materials discovery

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  46. Intrinsic inverse band gap versus polarization relation in ferroelectric materials

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  47. Data-Enabled Discovery of Two-Dimensional van der Waals Layered Phosphochalcogenides

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  48. Data-driven and machine learning-assisted research on ferroelectric materials

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  49. A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials

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  50. Insulating A 2 V X 3 oxides and sulfides as ferromagnetic wires

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