Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations
| dc.contributor.author | Bennett, Joseph | |
| dc.contributor.author | Rabe, Karin M. | |
| dc.date.accessioned | 2026-02-03T18:15:17Z | |
| dc.date.issued | 2012-11-01 | |
| dc.description.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</sub>Mn<sub>1/2</sub>)O₃ 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. <sub></sub> : subscript | |
| dc.description.sponsorship | This work was supported by ONR grants N00014-09-1-0302 and MURI ARO Grant W911NF-07-1-0410. We thank V. R. Cooper, P. K. Davies, C. J. Fennie, S. P. Halasyamani, D. R. Hamann, S. E. Mason, A. M. Rappe, A. Roy, J. F. Scott, R. Seshadri and D. Vanderbilt for useful discussions. K. M. R. also acknowledges the Aspen Center for Physics and the hospitality of the Materials Department at University of California, Santa Barbara, where part of this work was performed. | |
| dc.description.uri | https://www.sciencedirect.com/science/article/pii/S002245961200326X | |
| dc.format.extent | 15 pages | |
| dc.genre | journal articles | |
| dc.genre | preprints | |
| dc.identifier | doi:10.13016/m2onse-g74q | |
| dc.identifier.citation | Bennett, Joseph W., and Karin M. Rabe. “Integration of First-Principles Methods and Crystallographic Database Searches for New Ferroelectrics: Strategies and Explorations.” Journal of Solid State Chemistry, Polar Inorganic Materials: Design Strategies and Functional Properties, vol. 195 (November 2012): 21–31. https://doi.org/10.1016/j.jssc.2012.05.013. | |
| dc.identifier.uri | https://doi.org/10.1016/j.jssc.2012.05.013 | |
| dc.identifier.uri | http://hdl.handle.net/11603/41726 | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.relation.isAvailableAt | The University of Maryland, Baltimore County (UMBC) | |
| dc.relation.ispartof | UMBC Chemistry & Biochemistry Department | |
| dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 International | |
| dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/deed.en | |
| dc.subject | First-principles calculations | |
| dc.subject | UMBC High Performance Computing Facility (HPCF) | |
| dc.subject | Polar materials | |
| dc.subject | Database searching | |
| dc.title | Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations | |
| dc.type | Text | |
| dcterms.creator | https://orcid.org/0000-0002-7971-4772 |
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