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- W2008669946 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$_{1/2}$Mn$_{1/2}$)O$_3$ as a candidate semiconducting ferroelectric; (2) polar derivatives of schafarzikite $M$Sb$_2$O$_4$; and (3) ferroelectric semiconductors with formula $M_2$P$_2$(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." @default.
- W2008669946 created "2016-06-24" @default.
- W2008669946 creator A5000714567 @default.
- W2008669946 creator A5077912053 @default.
- W2008669946 date "2012-11-01" @default.
- W2008669946 modified "2023-09-26" @default.
- W2008669946 title "Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations" @default.
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- W2008669946 doi "https://doi.org/10.1016/j.jssc.2012.05.013" @default.
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