Title of article :
Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations
Author/Authors :
Joseph W. Bennett، نويسنده , , Karin M. Rabe، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
11
From page :
21
To page :
31
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(Sb1/2Mn1/2)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.
Keywords :
First-principles calculations , Polar materials , Database searching
Journal title :
JOURNAL OF SOLID STATE CHEMISTRY
Serial Year :
2012
Journal title :
JOURNAL OF SOLID STATE CHEMISTRY
Record number :
1343589
Link To Document :
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