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

Abstract

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(Sb{sub 1/2}Mn{sub 1/2})O{sub 3} as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb{sub 2}O{sub 4}; and (3) ferroelectric semiconductors with formula M{sub 2}P{sub 2}(S,Se){sub 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. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: Black-Right-Pointing-Pointer Integration of first-principles methods and database mining. Black-Right-Pointing-Pointer Minor structural families with desirable functional properties. Black-Right-Pointing-Pointer Survey of polar entries in the Inorganic Crystal Structural Database.

Authors:
 [1];  [1]
  1. Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854 (United States)
Publication Date:
OSTI Identifier:
22149881
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 195; Other Information: Copyright (c) 2012 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0022-4596
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTALLOGRAPHY; CRYSTALS; FERROELECTRIC MATERIALS; PEROVSKITE; SEMICONDUCTOR MATERIALS

Citation Formats

Bennett, Joseph W., and Rabe, Karin M., E-mail: rabe@physics.rutgers.edu. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations. United States: N. p., 2012. Web. doi:10.1016/J.JSSC.2012.05.013.
Bennett, Joseph W., & Rabe, Karin M., E-mail: rabe@physics.rutgers.edu. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations. United States. doi:10.1016/J.JSSC.2012.05.013.
Bennett, Joseph W., and Rabe, Karin M., E-mail: rabe@physics.rutgers.edu. Thu . "Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations". United States. doi:10.1016/J.JSSC.2012.05.013.
@article{osti_22149881,
title = {Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations},
author = {Bennett, Joseph W. and Rabe, Karin M., E-mail: rabe@physics.rutgers.edu},
abstractNote = {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(Sb{sub 1/2}Mn{sub 1/2})O{sub 3} as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite MSb{sub 2}O{sub 4}; and (3) ferroelectric semiconductors with formula M{sub 2}P{sub 2}(S,Se){sub 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. - Graphical abstract: Integration of first-principles methods with crystallographic database mining, for the discovery and design of novel ferroelectric materials, could potentially lead to new classes of multifunctional materials. Highlights: Black-Right-Pointing-Pointer Integration of first-principles methods and database mining. Black-Right-Pointing-Pointer Minor structural families with desirable functional properties. Black-Right-Pointing-Pointer Survey of polar entries in the Inorganic Crystal Structural Database.},
doi = {10.1016/J.JSSC.2012.05.013},
journal = {Journal of Solid State Chemistry},
issn = {0022-4596},
number = ,
volume = 195,
place = {United States},
year = {2012},
month = {11}
}