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

被引:41
作者
Bennett, Joseph W. [1 ]
Rabe, Karin M. [1 ]
机构
[1] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA
关键词
Database searching; Polar materials; First-principles calculations; INORGANIC MATERIALS; CRYSTAL-STRUCTURE; PHASE-TRANSITION; HIGH-THROUGHPUT; POLAR; PREDICTION; SN2P2S6; SR; CA; SB;
D O I
10.1016/j.jssc.2012.05.013
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
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)O-3 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. (C) 2012 Elsevier Inc. All rights reserved.
引用
收藏
页码:21 / 31
页数:11
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