Discovery and Design of Polar Materials

Details Discovery and Design of Polar Materials Discovery and Design of Polar Materials

2012-01-13

arxiv.org/abs/1201.2743v1

Physics

Condensed Matter

Materials Science

13 pages, 5 figures, 4 tables

Scientific paper

The development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel polar 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 minor structural families with desirable functional properties.

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