In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results and experience derived from exploratory investigations on three different systems: (1) the double perovskite Sr(Sb1/2Mn1/2)O-3 as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb2O4; and (3) ferroelectric semiconductors with formula M2P2(S,Se)(6). A variety of avenues for further research and investigation are suggested, including automated structure type classification, low-symmetry improper ferroelectrics, and high-throughput first-principles searches for additional representatives of structural families with desirable functional properties. (C) 2012 Elsevier Inc. All rights reserved.
机构:
Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Lee, June Hyuk
Fang, Lei
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Fang, Lei
Vlahos, Eftihia
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Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Vlahos, Eftihia
Ke, Xianglin
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Penn State Univ, Dept Phys, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Ke, Xianglin
Jung, Young Woo
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Jung, Young Woo
Kourkoutis, Lena Fitting
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kourkoutis, Lena Fitting
Kim, Jong-Woo
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Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kim, Jong-Woo
Ryan, Philip J.
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Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Ryan, Philip J.
Heeg, Tassilo
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Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Heeg, Tassilo
Roeckerath, Martin
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Forschungszentrum Julich, JARA Fundamentals Future Informat Technol, Inst Bio & Nanosyst, D-52425 Julich, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Roeckerath, Martin
Goian, Veronica
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Acad Sci Czech Republ, Inst Phys, Prague 18221 8, Czech RepublicCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Goian, Veronica
Bernhagen, Margitta
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Leibniz Inst Crystal Growth, D-12489 Berlin, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Bernhagen, Margitta
Uecker, Reinhard
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Leibniz Inst Crystal Growth, D-12489 Berlin, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Uecker, Reinhard
Hammel, P. Chris
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Hammel, P. Chris
Rabe, Karin M.
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Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Rabe, Karin M.
Kamba, Stanislav
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Acad Sci Czech Republ, Inst Phys, Prague 18221 8, Czech RepublicCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kamba, Stanislav
Schubert, Juergen
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Schubert, Juergen
Freeland, John W.
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Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Freeland, John W.
Muller, David A.
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA
Kavli Inst Cornell Nanoscale Sci, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Muller, David A.
Fennie, Craig J.
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Fennie, Craig J.
Schiffer, Peter
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Penn State Univ, Dept Phys, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Schiffer, Peter
Gopalan, Venkatraman
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Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Gopalan, Venkatraman
Johnston-Halperin, Ezekiel
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Johnston-Halperin, Ezekiel
Schlom, Darrell G.
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Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
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Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Lee, June Hyuk
Fang, Lei
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Fang, Lei
Vlahos, Eftihia
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Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Vlahos, Eftihia
Ke, Xianglin
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Penn State Univ, Dept Phys, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Ke, Xianglin
Jung, Young Woo
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Jung, Young Woo
Kourkoutis, Lena Fitting
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kourkoutis, Lena Fitting
Kim, Jong-Woo
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Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kim, Jong-Woo
Ryan, Philip J.
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Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Ryan, Philip J.
Heeg, Tassilo
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Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Heeg, Tassilo
Roeckerath, Martin
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Forschungszentrum Julich, JARA Fundamentals Future Informat Technol, Inst Bio & Nanosyst, D-52425 Julich, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Roeckerath, Martin
Goian, Veronica
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h-index: 0
机构:
Acad Sci Czech Republ, Inst Phys, Prague 18221 8, Czech RepublicCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Goian, Veronica
Bernhagen, Margitta
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h-index: 0
机构:
Leibniz Inst Crystal Growth, D-12489 Berlin, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Bernhagen, Margitta
Uecker, Reinhard
论文数: 0引用数: 0
h-index: 0
机构:
Leibniz Inst Crystal Growth, D-12489 Berlin, GermanyCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Uecker, Reinhard
Hammel, P. Chris
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Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Hammel, P. Chris
Rabe, Karin M.
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h-index: 0
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Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Rabe, Karin M.
Kamba, Stanislav
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Acad Sci Czech Republ, Inst Phys, Prague 18221 8, Czech RepublicCornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Kamba, Stanislav
Schubert, Juergen
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机构:Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Schubert, Juergen
Freeland, John W.
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机构:
Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Freeland, John W.
Muller, David A.
论文数: 0引用数: 0
h-index: 0
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA
Kavli Inst Cornell Nanoscale Sci, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Muller, David A.
Fennie, Craig J.
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h-index: 0
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Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Fennie, Craig J.
Schiffer, Peter
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h-index: 0
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Penn State Univ, Dept Phys, University Pk, PA 16802 USA
Penn State Univ, Mat Res Inst, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Schiffer, Peter
Gopalan, Venkatraman
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h-index: 0
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Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Gopalan, Venkatraman
Johnston-Halperin, Ezekiel
论文数: 0引用数: 0
h-index: 0
机构:
Ohio State Univ, Dept Phys, Columbus, OH 43210 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA
Johnston-Halperin, Ezekiel
Schlom, Darrell G.
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h-index: 0
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Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USACornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14853 USA