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RESEARCH PAPER · APL Materials · 2015

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

James M. Rondinelli, Kenneth Reinhard Poeppelmeier, Alex Zunger

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Research Update: Towards designed functionalities in oxide-based electronic materialsOriginalLithium Niobate-Type Oxides as Visible Light Photovoltaic Materials32An efficient ab-initio quasiharmonic approach for the thermodynamics of solids90Perspective: Evolutionary design of granular media and block copolymer patterns36Theory-Guided Machine Learning in Materials Science191Frontiers in strain-engineered multifunctional ferroic materials20Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations46Growing Oxide Nanowires and Nanowire Networks by Solid State Contact Diffusion into Solution-Processed Thin Films3Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Learning from data to design functional materials without inversion symmetry95The role of ceramic and glass science research in meeting societal challenges: Report from an NSF ‐sponsored workshop27Chemistry-Inspired Adaptable Framework Structures368Full space device optimization for solar cells58Picoscale materials engineering54The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals243Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates25Design of New Multiferroic Oxides1Electronic Structure and Magnetic Properties of Strongly Correlated Transition Metal Compounds5Tetrahedral chain ordering and low dimensional magnetic lattice in a new brownmillerite Sr 2 ScFeO 52Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies77Heteroanionic Materials by Design: Progress Toward Targeted Properties236Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems22Probing single-unit-cell resolved electronic structure modulations in oxide superlattices with standing-wave photoemission5Computational screening of magnetocaloric alloys16Computational screening of magnetocaloric alloys16Learning the Crystal Structure Genome for Property Classifications.0Computational discovery of stable and metastable ternary oxynitrides38Learning the crystal structure genome for property classification6Viscosity of Ionic Liquids: Theories and Models82Exploring the milarite minerals, Na 2 Mg 5− x M x Si 12 O 30 (M = Co 2+ , Zn 2+ , Ni 2+ , Cu 2+ ) and Na 2 Mg 2.5 Ca 0.5− x Ln x Zn 2 Si 12 O 30 (Ln = Eu 3+ , Tm 3+ , Tb 3+ ), towards new colored compounds, white light emission, and oxygen evolution reaction (OER) properties1Electrospun ZnO Varistor Nanofibers: Structure–Barrier Correlation and Improved Nonlinear Electrical Behavior0Electrospun ZnO varistor nanofibers: structure–barrier correlation and improved nonlinear electrical behavior0

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  1. Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials

    Chemistry of Materials · 2015-12-08

    Jiangang He, Cesare Franchini, James M. Rondinelli

    Read original paper ↗ ·

  2. An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

    Computational Materials Science · 2016-04-28

    Liang‐Feng Huang, Xue‐Zeng Lu, Emrys Tennessen, James M. Rondinelli

    Read original paper ↗ ·

  3. Perspective: Evolutionary design of granular media and block copolymer patterns

    APL Materials · 2016-04-28

    Heinrich M. Jaeger, Juan Pablo

    Read original paper ↗ ·

  4. Theory-Guided Machine Learning in Materials Science

    Frontiers in Materials · 2016-06-27

    Nicholas Wagner, James M. Rondinelli

    Read original paper ↗ ·

  5. Frontiers in strain-engineered multifunctional ferroic materials

    MRS Communications · 2016-08-18

    Joshua Agar, Shishir A. Pandya, Ruijuan Xu, Ajay K. Yadav, Zhiqi Liu, Thomas Angsten, Sahar Saremi, Mark Asta, R. Ramesh, Lane W. Martin

    Read original paper ↗ ·

  6. Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations

    Physical Review Letters · 2016-09-07

    Liang‐Feng Huang, Xue‐Zeng Lu, James M. Rondinelli

    Read original paper ↗ ·

  7. Growing Oxide Nanowires and Nanowire Networks by Solid State Contact Diffusion into Solution-Processed Thin Films

    Small · 2016-09-13

    Colm Glynn, David McNulty, Hugh Geaney, Colm O’Dwyer

    Read original paper ↗ ·

  8. 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

    Read original paper ↗ ·

  9. Learning from data to design functional materials without inversion symmetry

    Nature Communications · 2017-02-17

    Prasanna V. Balachandran, Joshua Young, Turab Lookman, James M. Rondinelli

    Read original paper ↗ ·

  10. The role of ceramic and glass science research in meeting societal challenges: Report from an NSF ‐sponsored workshop

    Journal of the American Ceramic Society · 2017-04-21

    K. T. Faber, Tewodros Asefa, Monika Backhaus‐Ricoult, Richard K. Brow, Julia Y. Chan, Shen J. Dillon, William G. Fahrenholtz, Michael W. Finnis, Javier E. Garay, R. Edwin Garcı́a, Yury G. Gogotsi, Sossina Mariam Haile, John W. Halloran, Juejun Hu, Liping Huang, Steven D. Jacobsen, Edgar Lara‐Curzio, James M. LeBeau, William Edward Lee, Carlos G. Levi, Igor Levin, Jennifer A. Lewis, Don M. Lipkin, Kathy Lu, Jian Shu Luo, Jon‐Paul Maria, Lane W. Martin, Steve Martin, Gary L. Messing, Alexandra Navrotsky, Nitin P. Padture, Clive A. Randall, Gregory S. Rohrer, Anatoly Rosenflanz, Tobias A. Schaedler, Darrell G. Schlom, Alp Sehirlioglu, Adam J. Stevenson, Toshihiko Tani, Veena Tikare, Susan E. Trolier-McKinstry, Hong Wang, Bilge Yildiz

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  11. Chemistry-Inspired Adaptable Framework Structures

    Accounts of Chemical Research · 2017-04-25

    Zhiguo Xia, Kenneth Reinhard Poeppelmeier

    Read original paper ↗ ·

  12. Full space device optimization for solar cells

    Scientific Reports · 2017-09-14

    Ahmer A.B. Baloch, Shahzada Pamir Aly, Mohammad Ismail Hossain, Fedwa El‐Mellouhi, Nouar Tabet, Fahhad H. Alharbi

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  13. Picoscale materials engineering

    Nature Reviews Materials · 2017-09-19

    Sohrab Ismail‐Beigi, F. J. Walker, Ankit S. Disa, Karin M. Rabe, Charles Ahn

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  14. The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals

    Nature Communications · 2018-07-24

    P. Shiv Halasyamani, James M. Rondinelli

    Read original paper ↗ ·

  15. 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

    Read original paper ↗ ·

  16. Design of New Multiferroic Oxides

    Springer eBooks · 2018-10-13

    Xue Zeng Lu, James M. Rondinelli

    Read original paper ↗ ·

  17. Electronic Structure and Magnetic Properties of Strongly Correlated Transition Metal Compounds

    The Physics of Metals and Metallography · 2018-12-01

    Vladimir I. Anisimov, Alexey V. Lukoyanov, Sergey L. Skornyakov

    Read original paper ↗ ·

  18. Tetrahedral chain ordering and low dimensional magnetic lattice in a new brownmillerite Sr 2 ScFeO 5

    Chemical Communications · 2019-01-01

    Sourav Marik, Bruno Gonano, Fabien Veillon, Y. Bréard, D. Pelloquin, V. Hardy, Guillaume Clet, J.M. Le Breton

    Read original paper ↗ ·

  19. Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies

    Chemistry of Materials · 2019-02-25

    Douglas H. Fabini, Mitchell Koerner, Ram Seshadri

    Read original paper ↗ ·

  20. Heteroanionic Materials by Design: Progress Toward Targeted Properties

    Advanced Materials · 2019-03-12

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

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  21. Materials design and discovery: Potential for application to soiling mitigation in photovoltaic systems

    Solar Energy · 2019-03-26

    Pedro Brito, Antonia Sônia A.C. Diniz, Lawrence Lee Kazmerski

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  22. Probing single-unit-cell resolved electronic structure modulations in oxide superlattices with standing-wave photoemission

    Physical review. B./Physical review. B · 2019-09-09

    Weibing Yang, Ravini U. Chandrasena, Mingqiang Gu, Roberto dos Reis, E. J. Moon, Arian Arab, Marius Adrian Huşanu, Slavomír Nemšák, Eric M. Gullikson, Jim Ciston, Vladimir N. Strocov, James M. Rondinelli, Steven J. May, Alexander X. Gray

    Read original paper ↗ ·

  23. Computational screening of magnetocaloric alloys

    Physical Review Materials · 2020-02-04

    Christina A. C. Garcia, Joshua D. Bocarsly, Ram Seshadri

    Read original paper ↗ ·

  24. Computational screening of magnetocaloric alloys

    eScholarship (California Digital Library) · 2020-02-04

    Christina A. C. Garcia, Joshua D. Bocarsly, Ram Seshadri

    Read original paper ↗ ·

  25. Learning the Crystal Structure Genome for Property Classifications.

    arXiv (Cornell University) · 2021-01-05

    Yiqun Wang, Xiaojie Zhang, Fei Xia, Elsa Olivetti, Ram Seshadri, James M. Rondinelli

    Read original paper ↗ ·

  26. Computational discovery of stable and metastable ternary oxynitrides

    The Journal of Chemical Physics · 2021-06-17

    Abhishek Sharan, Stephan Lany

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  27. Learning the crystal structure genome for property classification

    Physical Review Research · 2022-04-11

    Yiqun Wang, Xiaojie Zhang, Fei Xia, Elsa Olivetti, Stephen D. Wilson, Ram Seshadri, James M. Rondinelli

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  28. Viscosity of Ionic Liquids: Theories and Models

    Chemical Reviews · 2023-12-29

    Na Gao, Ye Yang, Zhiyuan Wang, Xin Guo, Siqi Jiang, Jisheng Li, Yufeng Hu, Zhichang Liu, Chunming Xu

    Read original paper ↗ ·

  29. Exploring the milarite minerals, Na 2 Mg 5− x M x Si 12 O 30 (M = Co 2+ , Zn 2+ , Ni 2+ , Cu 2+ ) and Na 2 Mg 2.5 Ca 0.5− x Ln x Zn 2 Si 12 O 30 (Ln = Eu 3+ , Tm 3+ , Tb 3+ ), towards new colored compounds, white light emission, and oxygen evolution reaction (OER) properties

    Dalton Transactions · 2025-01-01

    Diksha Malik, Srinivasan Natarajan

    Read original paper ↗ ·

  30. Electrospun ZnO Varistor Nanofibers: Structure–Barrier Correlation and Improved Nonlinear Electrical Behavior

    SSRN Electronic Journal · 2026-01-01

    Arash Vaghef‐Koodehi, Yaser Bahari

    Read original paper ↗ ·

  31. Electrospun ZnO varistor nanofibers: structure–barrier correlation and improved nonlinear electrical behavior

    Results in Physics · 2026-03-26

    Arash Vaghef‐Koodehi, Yaser Bahari

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